(2Z)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enethioamide

• ChemBase ID: 252510
• Molecular Formular: C8H7N3S
• Molecular Mass: 177.22628
• Monoisotopic Mass: 177.03606824
• SMILES: C(=C\c1[nH]ccc1)(\C(=S)N)/C#N
• Canonical SMILES: N#C/C(=C/c1ccc[nH]1)/C(=S)N
• InChI: InChI=1S/C8H7N3S/c9-5-6(8(10)12)4-7-2-1-3-11-7/h1-4,11H,(H2,10,12)/b6-4-
• InChIKey: FRDNEMBFORGIQH-XQRVVYSFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enethioamide
• IUPAC Traditional name: (2Z)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enethioamide
• Synonyms: (2Z)-2-cyano-3-(1H-pyrrol-2-yl)prop-2-enethioamide

Database IDs

• MDL Number: MFCD08444363
• PubChem SID: 164308420
• PubChem CID: 16227257

CALCULATED PROPERTIES

• Acid pKa: 11.213643
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.0307578
• LogD (pH = 7.4): 1.0308166
• Log P: 1.0307571
• Molar Refractivity: 52.5629 cm^3
• Polarizability: 19.651493 Å^3
• Polar Surface Area: 65.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.082

Product Information

• Purity: 95%