N-(4-methylphenyl)carbamoyl isocyanate

• ChemBase ID: 229068
• Molecular Formular: C10H10N2O4S
• Molecular Mass: 254.2624
• Monoisotopic Mass: 254.03612781
• SMILES: S(=O)(=O)(N(C(=O)N=C=O)c1ccc(cc1)C)C
• Canonical SMILES: O=C=NC(=O)N(S(=O)(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C10H10N2O4S/c1-8-3-5-9(6-4-8)12(17(2,15)16)10(14)11-7-13/h3-6H,1-2H3
• InChIKey: JQOJUEYCYRHZGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methylphenyl)carbamoyl isocyanate
• IUPAC Traditional name: N-(4-methylphenyl)carbamoyl isocyanate
• Synonyms: 4-methylphenyl(methylsulfonyl)carbamic isocyanate

Database IDs

• MDL Number: MFCD06660582
• PubChem SID: 164284978
• PubChem CID: 5010172

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.81536686
• LogD (pH = 7.4): 0.81536686
• Log P: 0.81536686
• Molar Refractivity: 59.3665 cm^3
• Polarizability: 23.597591 Å^3
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%