2-[(3-aminopropyl)sulfanyl]-5-methyl-1,3,4-thiadiazole

• ChemBase ID: 307208
• Molecular Formular: C6H11N3S2
• Molecular Mass: 189.30164
• Monoisotopic Mass: 189.03943937
• SMILES: s1c(nnc1C)SCCCN
• Canonical SMILES: Cc1nnc(s1)SCCCN
• InChI: InChI=1S/C6H11N3S2/c1-5-8-9-6(11-5)10-4-2-3-7/h2-4,7H2,1H3
• InChIKey: SYKNLIQGDBTKQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-aminopropyl)sulfanyl]-5-methyl-1,3,4-thiadiazole
• IUPAC Traditional name: 2-[(3-aminopropyl)sulfanyl]-5-methyl-1,3,4-thiadiazole
• Synonyms: 3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propan-1-amine

Database IDs

• CAS Number: 915924-61-7
• MDL Number: MFCD08059882

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.68044
• LogD (pH = 7.4): -2.2455306
• Log P: 0.34302175
• Molar Refractivity: 50.9265 cm^3
• Polarizability: 19.15636 Å^3
• Polar Surface Area: 51.8 Å^2