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

• ChemBase ID: 312558
• Molecular Formular: C6H11N3S2
• Molecular Mass: 189.30164
• Monoisotopic Mass: 189.03943937
• SMILES: s1c(nnc1N)SCC(C)C
• Canonical SMILES: CC(CSc1nnc(s1)N)C
• InChI: InChI=1S/C6H11N3S2/c1-4(2)3-10-6-9-8-5(7)11-6/h4H,3H2,1-2H3,(H2,7,8)
• InChIKey: QDVBEQIVGZKDOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-methylpropyl)sulfanyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[(2-methylpropyl)sulfanyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(isobutylthio)-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 33313-07-4
• MDL Number: MFCD03609335

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0566065
• LogD (pH = 7.4): 2.0566082
• Log P: 2.0566082
• Molar Refractivity: 51.5885 cm^3
• Polarizability: 18.85513 Å^3
• Polar Surface Area: 51.8 Å^2