CAS 247571-52-4|3-Allyl-5-amino-2-imino-2,3-dihydro-thiazole-4-carbonitrile|5-amino-2-imino-3-(prop-2-en-1-yl)-1,3-thiazole-4-carbonitrile|5-amino-2-imino-3-(prop-2-en-1-yl)-2,3-dihydro-1,3-thiazole...

General Information

Structure

Molecular Formula

C₇H₈N₄S

Molecular Mass

180.23022

Exact Mass

180.04696728

Charge

InChI

InChI=1S/C7H8N4S/c1-2-3-11-5(4-8)6(9)12-7(11)10/h2,10H,1,3,9H2

InChIKey

FCKSEFDXIKSQQK-UHFFFAOYSA-N

Canonic Smiles

Nc1sc(=N)n(c1C#N)CC=C

Isomeric Smiles

c1(n(c(=N)sc1N)CC=C)C#N

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

0.8532967

LogD (pH = 7.4)

0.9099715

Log P

0.9107445

Molar Refractivity

70.9881

Polarizability

18.35978

Polar Surface Area

76.9

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

3-Allyl-5-amino-2-imino-2,3-dihydro-thiazole-4-carbonitrile

IUPAC Traditional name

5-amino-2-imino-3-(prop-2-en-1-yl)-1,3-thiazole-4-carbonitrile

IUPAC name

5-amino-2-imino-3-(prop-2-en-1-yl)-2,3-dihydro-1,3-thiazole-4-carbonitrile

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID

Registration numbers

Properties

Safety Information

MSDS Link

Download link

Storage Warning

IRRITANT

TSCA Listed

false

Properties

Related Proteins

No Data Available

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• Synonyms

• IUPAC Traditional name

• IUPAC name

Registration numbers

• MDL Number

• CAS Number

• PubChem SID

• PubChem CID

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:12633