CAS 175277-17-5|3,5-bis(trifluoromethyl)phenylthiourea|N-[3,5-di(trifluoromethyl)phenyl]thiourea|1,3-Bis(trifluoromethyl)-5-(carbamothioylamino)benzene|1,3-Bis(trifluoromethyl)-5-thioureidobenzene|[...

General Information

Structure

Molecular Formula

C₉H₆F₆N₂S

Molecular Mass

288.2127592

Exact Mass

288.01558852

Charge

InChI

InChI=1S/C9H6F6N2S/c10-8(11,12)4-1-5(9(13,14)15)3-6(2-4)17-7(16)18/h1-3H,(H3,16,17,18)

InChIKey

CWRWOECVPKDZIC-UHFFFAOYSA-N

Canonic Smiles

NC(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F

Isomeric Smiles

FC(c1cc(cc(c1)C(F)(F)F)NC(=S)N)(F)F

Calculated Properties

JChem

Acid pKa

9.30534

H Acceptors

H Donor

LogD (pH = 5.5)

3.5229125

LogD (pH = 7.4)

3.517879

Log P

3.522977

Molar Refractivity

59.536

Polarizability

20.494995

Polar Surface Area

38.05

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

3,5-bis(trifluoromethyl)phenylthiourea

Synonyms

N-[3,5-di(trifluoromethyl)phenyl]thiourea1,3-Bis(trifluoromethyl)-5-(carbamothioylamino)benzene1,3-Bis(trifluoromethyl)-5-thioureidobenzene3,5-Bis(trifluoromethyl)phenylthiourea 97%1-[3,5-二(三氟甲基)苯基]硫脲N-[3,5-Bis(trifluoromethyl)phenyl]thiourea

IUPAC name

[3,5-bis(trifluoromethyl)phenyl]thiourea

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID