3-[(2-methylpropyl)sulfanyl]-1,2,4-thiadiazol-5-amine

• ChemBase ID: 13851
• Molecular Formular: C6H11N3S2
• Molecular Mass: 189.30164
• Monoisotopic Mass: 189.03943937
• SMILES: c1(nc(sn1)N)SCC(C)C
• Canonical SMILES: CC(CSc1nsc(n1)N)C
• InChI: InChI=1S/C6H11N3S2/c1-4(2)3-10-6-8-5(7)11-9-6/h4H,3H2,1-2H3,(H2,7,8,9)
• InChIKey: CUPXDLFJQMGVSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylpropyl)sulfanyl]-1,2,4-thiadiazol-5-amine
• IUPAC Traditional name: 3-[(2-methylpropyl)sulfanyl]-1,2,4-thiadiazol-5-amine
• Synonyms: 3-Isobutylsulfanyl-[1,2,4]thiadiazol-5-ylamine; 3-(isobutylthio)-1,2,4-thiadiazol-5-amine

Database IDs

• MDL Number: MFCD00649531
• PubChem SID: 160977158
• PubChem CID: 843992

CALCULATED PROPERTIES

• Acid pKa: 14.140502
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6358852
• LogD (pH = 7.4): 2.6358967
• Log P: 2.635897
• Molar Refractivity: 51.7517 cm^3
• Polarizability: 18.855312 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.116

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%