5-(pentan-3-yl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 37585
• Molecular Formular: C7H13N3S
• Molecular Mass: 171.26322
• Monoisotopic Mass: 171.08301843
• SMILES: s1c(nnc1N)C(CC)CC
• Canonical SMILES: CCC(c1nnc(s1)N)CC
• InChI: InChI=1S/C7H13N3S/c1-3-5(4-2)6-9-10-7(8)11-6/h5H,3-4H2,1-2H3,(H2,8,10)
• InChIKey: UYCCDPREZYWEDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pentan-3-yl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(pentan-3-yl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(1-Ethylpropyl)-1,3,4-thiadiazol-2-amine; 5-(1-Ethyl-propyl)-[1,3,4]thiadiazol-2-ylamine

Database IDs

• CAS Number: 229003-14-9
• MDL Number: MFCD01131203
• PubChem SID: 161000892
• PubChem CID: 735004

CALCULATED PROPERTIES

• Acid pKa: 14.982294
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8593211
• LogD (pH = 7.4): 1.8593398
• Log P: 1.8593402
• Molar Refractivity: 48.407 cm^3
• Polarizability: 17.524593 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Partition Coefficient: 3.106
• Hydrophobicity(logP): 1.879

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%