(E)-N'-(3-cyano-4,5-dimethylthiophen-2-yl)-N,N-dimethylmethanimidamide

• ChemBase ID: 257350
• Molecular Formular: C10H13N3S
• Molecular Mass: 207.29532
• Monoisotopic Mass: 207.08301843
• SMILES: c1(c(sc(c1C)C)/N=C/N(C)C)C#N
• Canonical SMILES: N#Cc1c(/N=C/N(C)C)sc(c1C)C
• InChI: InChI=1S/C10H13N3S/c1-7-8(2)14-10(9(7)5-11)12-6-13(3)4/h6H,1-4H3/b12-6+
• InChIKey: YVVFRWHFZXGSBV-WUXMJOGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-(3-cyano-4,5-dimethylthiophen-2-yl)-N,N-dimethylmethanimidamide
• IUPAC Traditional name: (E)-N'-(3-cyano-4,5-dimethylthiophen-2-yl)-N,N-dimethylmethanimidamide
• Synonyms: N'-(3-cyano-4,5-dimethylthien-2-yl)-N,N-dimethylimidoformamide

Database IDs

• MDL Number: MFCD11505398
• PubChem SID: 164313260
• PubChem CID: 45286064

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9406994
• LogD (pH = 7.4): 2.1662633
• Log P: 2.5413399
• Molar Refractivity: 60.9972 cm^3
• Polarizability: 21.727543 Å^3
• Polar Surface Area: 39.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 2.129

Product Information

• Purity: 95%