(2Z)-2-cyano-3-(2,5-dimethyl-1-propyl-1H-pyrrol-3-yl)prop-2-enethioamide

• ChemBase ID: 249541
• Molecular Formular: C13H17N3S
• Molecular Mass: 247.35918
• Monoisotopic Mass: 247.11431856
• SMILES: c1(c(n(c(c1)C)CCC)C)/C=C(\C(=S)N)/C#N
• Canonical SMILES: CCCn1c(C)cc(c1C)/C=C(\C(=S)N)/C#N
• InChI: InChI=1S/C13H17N3S/c1-4-5-16-9(2)6-11(10(16)3)7-12(8-14)13(15)17/h6-7H,4-5H2,1-3H3,(H2,15,17)/b12-7-
• InChIKey: UXDWNBDZMMCIHD-GHXNOFRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-cyano-3-(2,5-dimethyl-1-propyl-1H-pyrrol-3-yl)prop-2-enethioamide
• IUPAC Traditional name: (2Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enethioamide
• Synonyms: (2Z)-2-cyano-3-(2,5-dimethyl-1-propyl-1H-pyrrol-3-yl)prop-2-enethioamide

Database IDs

• MDL Number: MFCD06655892
• PubChem SID: 164305451
• PubChem CID: 7129211

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.6128857
• LogD (pH = 7.4): 2.6129339
• Log P: 2.612885
• Molar Refractivity: 77.1541 cm^3
• Polarizability: 28.632744 Å^3
• Polar Surface Area: 54.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.298963
• H Acceptors: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.44

Product Information

• Purity: 95%