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

• ChemBase ID: 312273
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: s1c(nnc1Cc1c(C)cccc1)N
• Canonical SMILES: Nc1nnc(s1)Cc1ccccc1C
• InChI: InChI=1S/C10H11N3S/c1-7-4-2-3-5-8(7)6-9-12-13-10(11)14-9/h2-5H,6H2,1H3,(H2,11,13)
• InChIKey: FXMPPKHZLHTOHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 39181-44-7
• MDL Number: MFCD00034731

CALCULATED PROPERTIES

• 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: 21.493439 Å^3
• Polar Surface Area: 51.8 Å^2