(4-methyl-1,2,3-thiadiazol-5-yl)methanamine

• ChemBase ID: 31988
• Molecular Formular: C4H7N3S
• Molecular Mass: 129.18348
• Monoisotopic Mass: 129.03606824
• SMILES: n1nc(c(s1)CN)C
• Canonical SMILES: NCc1snnc1C
• InChI: InChI=1S/C4H7N3S/c1-3-4(2-5)8-7-6-3/h2,5H2,1H3
• InChIKey: UOKUAYFZVFKNIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methyl-1,2,3-thiadiazol-5-yl)methanamine
• IUPAC Traditional name: (4-methyl-1,2,3-thiadiazol-5-yl)methanamine
• Synonyms: 1-(4-methyl-1,2,3-thiadiazol-5-yl)methanamine; C-(4-Methyl-[1,2,3]thiadiazol-5-yl)-methylamine

Database IDs

• CAS Number: 790641-72-4
• MDL Number: MFCD10001570
• PubChem SID: 160995295
• PubChem CID: 18327525

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3126957
• LogD (pH = 7.4): -0.6240116
• Log P: -0.048438538
• Molar Refractivity: 33.205 cm^3
• Polarizability: 12.426049 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false