5-[4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-amine

• ChemBase ID: 297143
• Molecular Formular: C12H15N3S
• Molecular Mass: 233.3326
• Monoisotopic Mass: 233.0986685
• SMILES: CC(C)Cc1ccc(cc1)c1nc(ns1)N
• Canonical SMILES: CC(Cc1ccc(cc1)c1snc(n1)N)C
• InChI: InChI=1S/C12H15N3S/c1-8(2)7-9-3-5-10(6-4-9)11-14-12(13)15-16-11/h3-6,8H,7H2,1-2H3,(H2,13,15)
• InChIKey: NIQURCJFUYIWIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-amine
• IUPAC Traditional name: 5-[4-(2-methylpropyl)phenyl]-1,2,4-thiadiazol-3-amine
• Synonyms: 5-(4-tert-Butylphenyl)-1,2,4-thiadiazol-3-amine; 3-Amino-5-(4-tert-butylphenyl)-1,2,4-thiadiazole; 3-氨基-5-(4-叔丁基苯基)-1,2,4-噻二唑

Database IDs

• CAS Number: 1086385-86-5
• MDL Number: MFCD11655562
• PubChem SID: 180682674
• PubChem CID: 73995150

CALCULATED PROPERTIES

• Acid pKa: 14.505014
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8970993
• LogD (pH = 7.4): 3.8972507
• Log P: 3.8972528
• Molar Refractivity: 79.6195 cm^3
• Polarizability: 25.923132 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221-222°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 96%