tert-butyl N-(3-carbamothioylpropyl)carbamate

• ChemBase ID: 268072
• Molecular Formular: C9H18N2O2S
• Molecular Mass: 218.31642
• Monoisotopic Mass: 218.10889883
• SMILES: C(=O)(OC(C)(C)C)NCCCC(=S)N
• Canonical SMILES: O=C(OC(C)(C)C)NCCCC(=S)N
• InChI: InChI=1S/C9H18N2O2S/c1-9(2,3)13-8(12)11-6-4-5-7(10)14/h4-6H2,1-3H3,(H2,10,14)(H,11,12)
• InChIKey: BQTYLUDDRSTBRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-carbamothioylpropyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-carbamothioylpropyl)carbamate
• Synonyms: tert-butyl N-(3-carbamothioylpropyl)carbamate

Database IDs

• MDL Number: MFCD16833085
• PubChem SID: 164323982
• PubChem CID: 45092333

CALCULATED PROPERTIES

• Acid pKa: 13.006996
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.9532064
• LogD (pH = 7.4): 0.9532074
• Log P: 0.95322275
• Molar Refractivity: 60.1439 cm^3
• Polarizability: 23.777496 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 1.244

Product Information

• Purity: 95%