5-[(3aR,4R,6aS)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanehydrazide

• ChemBase ID: 183617
• Molecular Formular: C10H18N4O2S
• Molecular Mass: 258.34052
• Monoisotopic Mass: 258.11504684
• SMILES: C1(=O)N[C@@H]2[C@H](N1)CS[C@@H]2CCCCC(=O)NN
• Canonical SMILES: NNC(=O)CCCC[C@H]1SC[C@@H]2[C@H]1NC(=O)N2
• InChI: InChI=1S/C10H18N4O2S/c11-14-8(15)4-2-1-3-7-9-6(5-17-7)12-10(16)13-9/h6-7,9H,1-5,11H2,(H,14,15)(H2,12,13,16)/t6-,7-,9-/m1/s1
• InChIKey: KOZWHQPRAOJMBN-ZXFLCMHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aR,4R,6aS)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanehydrazide
• IUPAC Traditional name: 5-[(3aR,4R,6aS)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanehydrazide

Database IDs

• PubChem SID: 164239527
• PubChem CID: 7072637

CALCULATED PROPERTIES

• Acid pKa: 12.749984
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -0.78654814
• LogD (pH = 7.4): -0.78402865
• Log P: -0.7839947
• Molar Refractivity: 66.3572 cm^3
• Polarizability: 25.801302 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds