CAS 14222-60-7|protionamide|2-Propylpyridine-4-carbothioamide|2-propylpyridine-4-carbothioamide|Protionamide (Prothionamide)|prothionamide|Tebeform|2-Propylthioisonicotinamide|Ektebin|RP 9778|Tubere...

General Information

Structure

Molecular Formula

C₉H₁₂N₂S

Molecular Mass

180.26998

Exact Mass

180.07211939

Charge

InChI

InChI=1S/C9H12N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6H,2-3H2,1H3,(H2,10,12)

InChIKey

VRDIULHPQTYCLN-UHFFFAOYSA-N

Canonic Smiles

CCCc1cc(ccn1)C(=S)N

Isomeric Smiles

c1cc(cc(n1)CCC)C(=S)N

Calculated Properties

JChem

Acid pKa

11.8895855

H Acceptors

H Donor

LogD (pH = 5.5)

1.665212

LogD (pH = 7.4)

1.7710233

Log P

1.772558

Molar Refractivity

54.7898

Polarizability

21.097864

Polar Surface Area

38.91

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

protionamide prothionamide 2-propylpyridine-4-carbothioamide

Synonyms

2-Propylpyridine-4-carbothioamideProtionamide (Prothionamide)Tebeform2-PropylthioisonicotinamideEktebinRP 9778Tuberex2-PropylisonicotinylthioamideProtionamidProtionizinaProthionamideTrevintixProtionamideTH 13219778 R. P.Protion2-Propyl-4-pyridinecarbothioamideProtionamide

IUPAC name

2-propylpyridine-4-carbothioamide

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID

Registration numbers

Properties

Safety Information

Physical Property

Yellow Solid

Methanol

DMSO

133-135°C

Pharmacology Properties

Cell proliferation inhibitor

Others

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

TRC

P839100

An anti-tuberculosis agent. It has also been used to treat Leprosy. Antibacterial (tuberculostatic).

Molecule Details

References

PubChem Literature

From Data Sources

• Fourches, D., et al.: Chem. Res. Toxicol., 23, 171 (2010)

• van Ingen, J., et al.: Int. J. Antimicrob. Agents, 35, 169 (2010)

• Gohil, V., et al.: Nat. Biotechnol., 28, 249 (2010)

• Colleter, J.C. et al., Acta Cryst. B, 1970, 26, 1510, (cryst struct)

• Kalabukha, A.V. et al., Mikrobiol. Zh. (Kiev), 1972, 34, 778, (pharmacol)

• Il'in, A.M., Farmakol. Toksikol. (Moscow), 1975, 38, 471, (pharmacol)

• Yakhontov, L.N. et al., Khim.-Farm. Zh., 1976, 10, 96

• Libermann, D. et al., Bull. Soc. Chim. Fr., 1958, 687, (synth, pharmacol)

• Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 195

• Upadysdeva, A.V. et al., Zh. Org. Khim., 1976, 12, 687, (synth)

• Negwer, M., Organic-Chemical Drugs and their Synonyms, 6th edn., Akademie-Verlag, 1987, 1256

• Kim, H.I. et al., CA, 1977, 86, 121115

• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, PNW750

References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

IUPAC Traditional name

protionamide prothionamide 2-propylpyridine-4-carbothioamide

Synonyms

IUPAC name

2-propylpyridine-4-carbothioamide

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID

Molecule Details

P839100

An anti-tuberculosis agent. It has also been used to treat Leprosy. Antibacterial (tuberculostatic).

References

PubChem Literature

From Data Sources

• Fourches, D., et al.: Chem. Res. Toxicol., 23, 171 (2010)

• van Ingen, J., et al.: Int. J. Antimicrob. Agents, 35, 169 (2010)

• Gohil, V., et al.: Nat. Biotechnol., 28, 249 (2010)

• Colleter, J.C. et al., Acta Cryst. B, 1970, 26, 1510, (cryst struct)

• Kalabukha, A.V. et al., Mikrobiol. Zh. (Kiev), 1972, 34, 778, (pharmacol)

• Il'in, A.M., Farmakol. Toksikol. (Moscow), 1975, 38, 471, (pharmacol)

• Yakhontov, L.N. et al., Khim.-Farm. Zh., 1976, 10, 96

• Libermann, D. et al., Bull. Soc. Chim. Fr., 1958, 687, (synth, pharmacol)

• Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 195

• Upadysdeva, A.V. et al., Zh. Org. Khim., 1976, 12, 687, (synth)

• Negwer, M., Organic-Chemical Drugs and their Synonyms, 6th edn., Akademie-Verlag, 1987, 1256

• Kim, H.I. et al., CA, 1977, 86, 121115

• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, PNW750

Bioactivity

PubChem BioAssay

Properties

Safety Information

Physical Property

Yellow Solid

Methanol

DMSO

133-135°C

Pharmacology Properties

Cell proliferation inhibitor

Others

Molecule

ID:56057