5-[(pyridin-3-ylmethyl)sulfanyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 312096
• Molecular Formular: C8H8N4S2
• Molecular Mass: 224.30592
• Monoisotopic Mass: 224.01903828
• SMILES: s1c(nnc1N)SCc1cnccc1
• Canonical SMILES: Nc1nnc(s1)SCc1cccnc1
• InChI: InChI=1S/C8H8N4S2/c9-7-11-12-8(14-7)13-5-6-2-1-3-10-4-6/h1-4H,5H2,(H2,9,11)
• InChIKey: WFNBJOAXBSZSLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(pyridin-3-ylmethyl)sulfanyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[(pyridin-3-ylmethyl)sulfanyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-[(3-pyridinylmethyl)thio]-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 118384-65-9
• MDL Number: MFCD03856262

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2411686
• LogD (pH = 7.4): 1.3180078
• Log P: 1.3191059
• Molar Refractivity: 60.3 cm^3
• Polarizability: 22.02451 Å^3
• Polar Surface Area: 64.69 Å^2