5-(aminomethyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 308184
• Molecular Formular: C3H6N4S
• Molecular Mass: 130.17154
• Monoisotopic Mass: 130.03131721
• SMILES: s1c(nnc1CN)N
• Canonical SMILES: NCc1nnc(s1)N
• InChI: InChI=1S/C3H6N4S/c4-1-2-6-7-3(5)8-2/h1,4H2,(H2,5,7)
• InChIKey: LUHHQBMRYRVCNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(aminomethyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(aminomethyl)-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 59079-33-3
• MDL Number: MFCD12827466

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.284387
• LogD (pH = 7.4): -1.6313331
• Log P: -1.1974492
• Molar Refractivity: 33.3633 cm^3
• Polarizability: 11.832355 Å^3
• Polar Surface Area: 77.82 Å^2