5-{[(3-methylphenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine

• ChemBase ID: 44185
• Molecular Formular: C10H11N3S2
• Molecular Mass: 237.34444
• Monoisotopic Mass: 237.03943937
• SMILES: s1c(nnc1N)SCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CSc1nnc(s1)N
• InChI: InChI=1S/C10H11N3S2/c1-7-3-2-4-8(5-7)6-14-10-13-12-9(11)15-10/h2-5H,6H2,1H3,(H2,11,12)
• InChIKey: IGGNLNYRCDYOLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(3-methylphenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-{[(3-methylphenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine
• Synonyms: 5-[(3-Methylbenzyl)sulfanyl]-1,3,4-thiadiazol-2-ylamine; 2-Amino-5-(3-methylbenzylthio)-1,3,4-thiadiazole

Database IDs

• CAS Number: 299442-42-5
• MDL Number: MFCD00448333
• PubChem SID: 162048948
• PubChem CID: 571196

CALCULATED PROPERTIES

• Acid pKa: 14.472951
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0501978
• LogD (pH = 7.4): 3.0501995
• Log P: 3.0501997
• Molar Refractivity: 67.4981 cm^3
• Polarizability: 24.656357 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129 °C; 127-129°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%