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

• ChemBase ID: 59103
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: s1c(nnc1Cc1ccc(cc1)C)N
• Canonical SMILES: Cc1ccc(cc1)Cc1nnc(s1)N
• InChI: InChI=1S/C10H11N3S/c1-7-2-4-8(5-3-7)6-9-12-13-10(11)14-9/h2-5H,6H2,1H3,(H2,11,13)
• InChIKey: NKGWYLDUGQTJMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(4-Methylbenzyl)-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 39181-45-8
• MDL Number: MFCD02664087
• PubChem SID: 162063866
• PubChem CID: 3786709

CALCULATED PROPERTIES

• Acid pKa: 14.884278
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.074427
• LogD (pH = 7.4): 2.0744417
• Log P: 2.074442
• Molar Refractivity: 59.7667 cm^3
• Polarizability: 21.493105 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.617

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%