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

• ChemBase ID: 26693
• Molecular Formular: C9H17N3S
• Molecular Mass: 199.31638
• Monoisotopic Mass: 199.11431856
• SMILES: s1c(nnc1N)C(CC)CCCC
• Canonical SMILES: CCCCC(c1nnc(s1)N)CC
• InChI: InChI=1S/C9H17N3S/c1-3-5-6-7(4-2)8-11-12-9(10)13-8/h7H,3-6H2,1-2H3,(H2,10,12)
• InChIKey: AMLAKWGYWRCQAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(heptan-3-yl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(heptan-3-yl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(1-Ethylpentyl)-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD00980683
• PubChem SID: 160990000
• PubChem CID: 2849187

CALCULATED PROPERTIES

• Acid pKa: 14.980751
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7484586
• LogD (pH = 7.4): 2.7484772
• Log P: 2.7484775
• Molar Refractivity: 57.609 cm^3
• Polarizability: 21.19223 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false