tert-butyl N-[1-(carbamothioylmethyl)piperidin-4-yl]carbamate

• ChemBase ID: 272330
• Molecular Formular: C12H23N3O2S
• Molecular Mass: 273.39492
• Monoisotopic Mass: 273.15109799
• SMILES: C(=O)(NC1CCN(CC(=S)N)CC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCN(CC1)CC(=S)N
• InChI: InChI=1S/C12H23N3O2S/c1-12(2,3)17-11(16)14-9-4-6-15(7-5-9)8-10(13)18/h9H,4-8H2,1-3H3,(H2,13,18)(H,14,16)
• InChIKey: FFBXGQRKTUFOBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(carbamothioylmethyl)piperidin-4-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(carbamothioylmethyl)piperidin-4-yl]carbamate
• Synonyms: tert-butyl N-[1-(carbamothioylmethyl)piperidin-4-yl]carbamate

Database IDs

• MDL Number: MFCD18380650
• PubChem SID: 164328240
• PubChem CID: 50986478

CALCULATED PROPERTIES

• Acid pKa: 12.022813
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.487137
• LogD (pH = 7.4): -0.753644
• Log P: 0.45435494
• Molar Refractivity: 76.1406 cm^3
• Polarizability: 30.101116 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.61

Product Information

• Purity: 95%