tert-butyl N-(1-carbamothioylcyclopentyl)carbamate

• ChemBase ID: 263057
• Molecular Formular: C11H20N2O2S
• Molecular Mass: 244.3537
• Monoisotopic Mass: 244.12454889
• SMILES: C(=O)(NC1(C(=S)N)CCCC1)OC(C)(C)C
• Canonical SMILES: O=C(NC1(CCCC1)C(=S)N)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O2S/c1-10(2,3)15-9(14)13-11(8(12)16)6-4-5-7-11/h4-7H2,1-3H3,(H2,12,16)(H,13,14)
• InChIKey: KZCTWESWQKGOJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-carbamothioylcyclopentyl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-carbamothioylcyclopentyl)carbamate
• Synonyms: tert-butyl N-(1-carbamothioylcyclopentyl)carbamate

Database IDs

• MDL Number: MFCD16665267
• PubChem SID: 164318967
• PubChem CID: 50986464

CALCULATED PROPERTIES

• Acid pKa: 11.2439785
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.0096867
• LogD (pH = 7.4): 2.0097415
• Log P: 2.010398
• Molar Refractivity: 67.1425 cm^3
• Polarizability: 26.734121 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.908

Product Information

• Purity: 95%