1-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-3-(1-propyl-1H-1,2,4-triazol-3-yl)urea

• ChemBase ID: 572261
• Molecular Formular: C11H19N5O3S
• Molecular Mass: 301.36526
• Monoisotopic Mass: 301.12086049
• SMILES: S1(=O)(=O)CC(CNC(=O)Nc2ncn(n2)CCC)CC1
• Canonical SMILES: CCCn1cnc(n1)NC(=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C11H19N5O3S/c1-2-4-16-8-13-10(15-16)14-11(17)12-6-9-3-5-20(18,19)7-9/h8-9H,2-7H2,1H3,(H2,12,14,15,17)
• InChIKey: UYJFGUUYBFHWLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3-(1-propyl-1H-1,2,4-triazol-3-yl)urea
• IUPAC Traditional name: 1-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3-(1-propyl-1,2,4-triazol-3-yl)urea
• Synonyms: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-N'-(1-propyl-1H-1,2,4-triazol-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.683921
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.70182467
• LogD (pH = 7.4): -0.7018458
• Log P: -0.7018243
• Molar Refractivity: 87.7387 cm^3
• Polarizability: 28.684217 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.91
• LOG S: -1.93
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 5