CAS 102-08-9|thiocarbanilide|1,3-diphenylthiourea|1,3-Diphenyl-2-thiourea|<i>sym</i>-diphenylthiourea|1,3-二苯基-2-硫脲|N,N′-二苯基硫脲|1,3-diphenyl-2-thiourea|Thiocarbanilide|Diphenylsulfourea|1,3...

General Information

Structure

Molecular Formula

C₁₃H₁₂N₂S

Molecular Mass

228.31278

Exact Mass

228.07211939

Charge

InChI

InChI=1S/C13H12N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)

InChIKey

FCSHMCFRCYZTRQ-UHFFFAOYSA-N

Canonic Smiles

S=C(Nc1ccccc1)Nc1ccccc1

Isomeric Smiles

N(C(=S)Nc1ccccc1)c1ccccc1

Calculated Properties

JChem

LogD (pH = 7.4)

4.01

LogD (pH = 5.5)

4.01

Log P

4.01

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

12.76

Polar Surface Area

24.06

Polarizability

24.66

Molar Refractivity

74.04

LOG S

-4.43

Data Source

Names and Identifiers

IUPAC Traditional name

thiocarbanilide

IUPAC name

1,3-diphenylthiourea

Synonyms

1,3-Diphenyl-2-thiourea1,3-二苯基-2-硫脲N,N′-二苯基硫脲ThiocarbanilideDiphenylsulfoureasym-diphenylthiourea1,3-diphenyl-2-thiourea1,3-diphenylthioureaN,N'-DiphenylthioureaN,N'-二苯基硫脲diphenylthiourea1,3-diphenylthioureasulfocarbanilideThiocarbanilideDPTaN,N′-Diphenylthiourea均二苯硫脲二苯硫脲sym-DIPHENYLTHIOUREAsym-diphenylthiourea1,3-DiphenylthioureaDPTUN,N'-diphenylthioureadiphenylthiourea1,3-Diphenyl-2-thioureaThiocarbanilideSulfocarbanilides-diphenylthiourea

Names and Identifiers

Registration numbers

PubChem CID

700999

Unique Ingredient Identifier

CAS Number

CHEMBL

Chemspider ID