5-(benzylsulfanyl)-N-methyl-1,3,4-thiadiazol-2-amine

• ChemBase ID: 57679
• Molecular Formular: C10H11N3S2
• Molecular Mass: 237.34444
• Monoisotopic Mass: 237.03943937
• SMILES: s1c(nnc1NC)SCc1ccccc1
• Canonical SMILES: CNc1nnc(s1)SCc1ccccc1
• InChI: InChI=1S/C10H11N3S2/c1-11-9-12-13-10(15-9)14-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,12)
• InChIKey: KFLNRVSOQJTXDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzylsulfanyl)-N-methyl-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(benzylsulfanyl)-N-methyl-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(Benzylthio)-N-methyl-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD01018163
• PubChem SID: 162062442
• PubChem CID: 805117

CALCULATED PROPERTIES

• Acid pKa: 14.484325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.838481
• LogD (pH = 7.4): 2.8384824
• Log P: 2.8384824
• Molar Refractivity: 67.9503 cm^3
• Polarizability: 24.732546 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false