N-ethyl-N'-propylcarbamimidothioic acid

• ChemBase ID: 79572
• Molecular Formular: C6H14N2S
• Molecular Mass: 146.25376
• Monoisotopic Mass: 146.08776946
• SMILES: N(=C(\S)/NCC)\CCC
• Canonical SMILES: CCC/N=C(/NCC)\S
• InChI: InChI=1S/C6H14N2S/c1-3-5-8-6(9)7-4-2/h3-5H2,1-2H3,(H2,7,8,9)
• InChIKey: KLJCONJPDXSHGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N'-propylcarbamimidothioic acid
• IUPAC Traditional name: N-ethyl-N'-propylcarbamimidothioic acid
• Synonyms: N-propyl-(ethylamino)methanimidothioic acid

Database IDs

• MDL Number: MFCD00100534
• PubChem SID: 162044335
• PubChem CID: 2775224

CALCULATED PROPERTIES

• Acid pKa: 1.9582604
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4053097
• LogD (pH = 7.4): 2.4054327
• Log P: 2.405434
• Molar Refractivity: 43.6059 cm^3
• Polarizability: 16.725887 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true