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

• ChemBase ID: 248635
• Molecular Formular: C4H7N3S
• Molecular Mass: 129.18348
• Monoisotopic Mass: 129.03606824
• SMILES: n1nc(sc1CN)C
• Canonical SMILES: Cc1nnc(s1)CN
• InChI: InChI=1S/C4H7N3S/c1-3-6-7-4(2-5)8-3/h2,5H2,1H3
• InChIKey: BPPLZEYBPSFHTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 784131-72-2
• MDL Number: MFCD10700263
• PubChem SID: 164304545
• PubChem CID: 11615232

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.931558
• LogD (pH = 7.4): -1.3057548
• Log P: -0.9297085
• Molar Refractivity: 33.6303 cm^3
• Polarizability: 12.415443 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): -1.153

Product Information

• Purity: 95%; 98%