{[(5-cyanothiophen-2-yl)methyl]sulfanyl}methanimidamide

• ChemBase ID: 116490
• Molecular Formular: C7H7N3S2
• Molecular Mass: 197.28058
• Monoisotopic Mass: 197.00813924
• SMILES: s1c(C#N)ccc1CSC(=N)N
• Canonical SMILES: NC(=N)SCc1ccc(s1)C#N
• InChI: InChI=1S/C7H7N3S2/c8-3-5-1-2-6(12-5)4-11-7(9)10/h1-2H,4H2,(H3,9,10)
• InChIKey: XMOUKABQTQKDKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(5-cyanothiophen-2-yl)methyl]sulfanyl}methanimidamide
• IUPAC Traditional name: [(5-cyanothiophen-2-yl)methyl]sulfanylmethanimidamide
• Synonyms: (5-Cyano-2-thienyl)methyl imidothiocarbamate hydrobromide

Database IDs

• MDL Number: MFCD16660431
• PubChem SID: 162102163
• PubChem CID: 33678550

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.47883084
• LogD (pH = 7.4): -0.40320414
• Log P: 1.9355726
• Molar Refractivity: 62.1907 cm^3
• Polarizability: 19.487223 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.546

Product Information

• Purity: 95+%
• Salt Data: HBr