(E)-N'-{6-benzyl-3-cyano-4H,5H,6H,7H-thieno[2,3-c]pyridin-2-yl}-N,N-dimethylmethanimidamide

• ChemBase ID: 41536
• Molecular Formular: C18H20N4S
• Molecular Mass: 324.4432
• Monoisotopic Mass: 324.14086766
• SMILES: c1(c(sc2c1CCN(C2)Cc1ccccc1)/N=C/N(C)C)C#N
• Canonical SMILES: N#Cc1c(/N=C/N(C)C)sc2c1CCN(C2)Cc1ccccc1
• InChI: InChI=1S/C18H20N4S/c1-21(2)13-20-18-16(10-19)15-8-9-22(12-17(15)23-18)11-14-6-4-3-5-7-14/h3-7,13H,8-9,11-12H2,1-2H3/b20-13+
• InChIKey: RUBBMRULCUDNQP-DEDYPNTBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-{6-benzyl-3-cyano-4H,5H,6H,7H-thieno[2,3-c]pyridin-2-yl}-N,N-dimethylmethanimidamide
• IUPAC Traditional name: (E)-N'-{6-benzyl-3-cyano-4H,5H,7H-thieno[2,3-c]pyridin-2-yl}-N,N-dimethylmethanimidamide
• Synonyms: N'-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-N,N-dimethyliminoformamide; N'-(6-Benzyl-3-cyano-4,5,6,7-tetrahydrothieno-[2,3-c]pyridin-2-yl)-N,N-dimethyliminoformamide

Database IDs

• MDL Number: MFCD11553021
• PubChem SID: 162046299
• PubChem CID: 45588212

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.44928473
• LogD (pH = 7.4): 2.831207
• Log P: 3.2202556
• Molar Refractivity: 97.1487 cm^3
• Polarizability: 35.870434 Å^3
• Polar Surface Area: 42.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%