tert-butyl N-(1-carbamothioylcyclobutyl)carbamate

• ChemBase ID: 267532
• Molecular Formular: C10H18N2O2S
• Molecular Mass: 230.32712
• Monoisotopic Mass: 230.10889883
• SMILES: C(=O)(NC1(C(=S)N)CCC1)OC(C)(C)C
• Canonical SMILES: O=C(NC1(CCC1)C(=S)N)OC(C)(C)C
• InChI: InChI=1S/C10H18N2O2S/c1-9(2,3)14-8(13)12-10(7(11)15)5-4-6-10/h4-6H2,1-3H3,(H2,11,15)(H,12,13)
• InChIKey: LDBBHDGQQKVLCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16817404
• PubChem SID: 164323442
• PubChem CID: 50986463

CALCULATED PROPERTIES

• Acid pKa: 11.282002
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.5651839
• LogD (pH = 7.4): 1.5652342
• Log P: 1.5658292
• Molar Refractivity: 62.5415 cm^3
• Polarizability: 24.894983 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.349

Product Information

• Purity: 95%