CAS 2196-13-6|pyridine-4-carbothioamide|4-Pyridylthioamide|4-pyridinecarbothioamide|吡啶-4-硫代酰胺|Pyridine-4-carbothioamide|Thioisonicotinamide|硫代异烟酰胺|4-Pyridylthioamide|4-Pyridinethioamide|...

General Information

Structure

Molecular Formula

C₆H₆N₂S

Molecular Mass

138.19024

Exact Mass

138.0251692

Charge

InChI

InChI=1S/C6H6N2S/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)

InChIKey

KPIIGXWUNXGGCP-UHFFFAOYSA-N

Canonic Smiles

NC(=S)c1ccncc1

Isomeric Smiles

c1cc(ccn1)C(=S)N

Calculated Properties

JChem

Acid pKa

11.781116

H Acceptors

H Donor

LogD (pH = 5.5)

0.46057642

LogD (pH = 7.4)

0.49562886

Log P

0.49608326

Molar Refractivity

40.9704

Polarizability

15.640168

Polar Surface Area

38.91

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

pyridine-4-carbothioamide

IUPAC Traditional name

4-pyridinecarbothioamide

Synonyms

4-PyridylthioamideThioisonicotinamide4-PyridinethioamidePyridine-4-carbothioamide硫代异烟酰胺吡啶-4-硫代酰胺4-Pyridylthioamide4-吡啶硫代酰胺硫异烟酰胺pyridine-4-carbothioamideTHIOISONICOTINAMIDE4-(Aminothiocarbonyl)pyridineIsothionicotinamide硫异烟酰胺Thio-4-pyridinecarboxamide4-PyridinecarbothioamideNSC 1607Pyridine-4-thiocarboxamide4-PyridylthiocarboxamideIsonicotinic Acid ThioamideThioisonicotinamide4-Pyridinethiocarboxamide

Names and Identifiers

Registration numbers

MDL Number

CAS Number

EC Number

PubChem SID

PubChem CID