2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline

• ChemBase ID: 267796
• Molecular Formular: C10H11N3S2
• Molecular Mass: 237.34444
• Monoisotopic Mass: 237.03943937
• SMILES: c1(sc(nn1)C)Sc1cc(c(cc1)N)C
• Canonical SMILES: Cc1nnc(s1)Sc1ccc(c(c1)C)N
• InChI: InChI=1S/C10H11N3S2/c1-6-5-8(3-4-9(6)11)15-10-13-12-7(2)14-10/h3-5H,11H2,1-2H3
• InChIKey: UYUYJANOKTWTKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
• IUPAC Traditional name: 2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
• Synonyms: 2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline

Database IDs

• MDL Number: MFCD12800069
• PubChem SID: 164323706
• PubChem CID: 47003119

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4272928
• LogD (pH = 7.4): 2.4288318
• Log P: 2.4288516
• Molar Refractivity: 67.7289 cm^3
• Polarizability: 24.567545 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 1.73

Product Information

• Purity: 95%