CAS 72505-21-6|4-(Trifluoromethyl)thiobenzamide|4-(trifluoromethyl)benzene-1-carbothioamide|4-(trifluoromethyl)benzenecarbothioamide|4-(Trifluoromethyl)thiobenzamide 98%|4-(Trifluoromethyl)benzeneca...

General Information

Structure

Molecular Formula

C₈H₆F₃NS

Molecular Mass

205.2001496

Exact Mass

205.01730486

Charge

InChI

InChI=1S/C8H6F3NS/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H2,12,13)

InChIKey

IPRFNMJROWWFBH-UHFFFAOYSA-N

Canonic Smiles

NC(=S)c1ccc(cc1)C(F)(F)F

Isomeric Smiles

NC(=S)c1ccc(C(F)(F)F)cc1

Calculated Properties

JChem

Acid pKa

12.392714

H Acceptors

H Donor

LogD (pH = 5.5)

2.5916042

LogD (pH = 7.4)

2.591608

Log P

2.5916042

Molar Refractivity

49.101

Polarizability

17.604603

Polar Surface Area

26.02

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

4-(Trifluoromethyl)thiobenzamide4-(Trifluoromethyl)thiobenzamide 98%4-(Trifluoromethyl)benzenecarbothioamide4-(trifluoromethyl)benzene-1-carbothioamide4-(Trifluoromethyl)thiobenzamide4-(三氟甲基)硫代苯甲酰胺4-(Trifluoromethoxy)benzene-1-carbothioamide

IUPAC name

4-(trifluoromethyl)benzene-1-carbothioamide

IUPAC Traditional name

4-(trifluoromethyl)benzenecarbothioamide

Names and Identifiers

Registration numbers

CAS Number

72505-21-6

MDL Number

MFCD00051806

PubChem SID

160974075