3-(1H-pyrrol-1-yl)benzene-1-carbothioamide

• ChemBase ID: 86474
• Molecular Formular: C11H10N2S
• Molecular Mass: 202.2755
• Monoisotopic Mass: 202.05646933
• SMILES: n1(c2cccc(c2)C(=S)N)cccc1
• Canonical SMILES: NC(=S)c1cccc(c1)n1cccc1
• InChI: InChI=1S/C11H10N2S/c12-11(14)9-4-3-5-10(8-9)13-6-1-2-7-13/h1-8H,(H2,12,14)
• InChIKey: LKZUYCBQOPNMNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrrol-1-yl)benzene-1-carbothioamide
• IUPAC Traditional name: 3-(pyrrol-1-yl)benzenecarbothioamide
• Synonyms: 3-(1H-Pyrrol-1-yl)benzenecarbothioamide; 3-(1H-Pyrrol-1-yl)thiobenzamide; 3-(1H-pyrrol-1-yl)benzene-1-carbothioamide

Database IDs

• CAS Number: 175276-79-6
• MDL Number: MFCD00052522
• PubChem SID: 162073590
• PubChem CID: 2799009

CALCULATED PROPERTIES

• Acid pKa: 12.9664345
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.9471
• LogD (pH = 7.4): 1.9470989
• Log P: 1.9471
• Molar Refractivity: 72.8797 cm^3
• Polarizability: 24.586657 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 97%