CAS 3696-23-9|(4-chlorophenyl)thiourea|4-chlorophenylthiourea|1-(Carbamothioylamino)-4-chlorobenzene|4-Chlorophenylthiourea|1-Chloro-4-thioureidobenzene|N-(4-chlorophenyl)thiourea|N'-(4-Chlorophenyl...

General Information

Structure

Molecular Formula

C₇H₇ClN₂S

Molecular Mass

186.66188

Exact Mass

186.00184691

Charge

InChI

InChI=1S/C7H7ClN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)

InChIKey

XVEFWRUIYOXUGG-UHFFFAOYSA-N

Canonic Smiles

NC(=S)Nc1ccc(cc1)Cl

Isomeric Smiles

N(C(=S)N)c1ccc(cc1)Cl

Calculated Properties

JChem

Acid pKa

9.545515

H Acceptors

H Donor

LogD (pH = 5.5)

2.3712878

LogD (pH = 7.4)

2.3683844

Log P

2.371325

Molar Refractivity

52.3934

Polarizability

19.728937

Polar Surface Area

38.05

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

(4-chlorophenyl)thiourea

IUPAC Traditional name

4-chlorophenylthiourea

Synonyms

4-Chlorophenylthiourea1-(Carbamothioylamino)-4-chlorobenzene1-Chloro-4-thioureidobenzeneN-(4-chlorophenyl)thioureaN'-(4-Chlorophenyl)carbamimidothioic Acidα-(4-Chlorophenyl)thio UreaN-(4-Chlorophenyl)thiourea1-(4-Chlorophenyl)-2-thiourea1-(p-Chlorophenyl)-2-thio-ureaNSC 722174-氯苯基硫脲

Names and Identifiers

Registration numbers

PubChem CID

CAS Number

MDL Number

PubChem SID

EC Number