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

• ChemBase ID: 10969
• Molecular Formular: C3H5N3S2
• Molecular Mass: 147.2219
• Monoisotopic Mass: 146.99248918
• SMILES: n1c(nsc1N)SC
• Canonical SMILES: CSc1nsc(n1)N
• InChI: InChI=1S/C3H5N3S2/c1-7-3-5-2(4)8-6-3/h1H3,(H2,4,5,6)
• InChIKey: HQKQSHMJHHADQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)-1,2,4-thiadiazol-5-amine
• IUPAC Traditional name: 3-(methylsulfanyl)-1,2,4-thiadiazol-5-amine
• Synonyms: 3-Methylsulfanyl[1,2,4]thiadiazol-5-ylamine; 3-(methylthio)-1,2,4-thiadiazol-5-amine

Database IDs

• CAS Number: 6913-13-9
• MDL Number: MFCD00100135
• PubChem SID: 160974276
• PubChem CID: 101456

CALCULATED PROPERTIES

• Acid pKa: 14.144634
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4953592
• LogD (pH = 7.4): 1.4953716
• Log P: 1.4953718
• Molar Refractivity: 37.9583 cm^3
• Polarizability: 13.381002 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Partition Coefficient: 1.803
• Hydrophobicity(logP): 0.735

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%