9H-fluoren-9-ylmethyl N-(3-carbamothioylphenyl)carbamate

• ChemBase ID: 297877
• Molecular Formular: C22H18N2O2S
• Molecular Mass: 374.45552
• Monoisotopic Mass: 374.10889883
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)Nc1cccc(c1)C(=S)N
• Canonical SMILES: O=C(Nc1cccc(c1)C(=S)N)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H18N2O2S/c23-21(27)14-6-5-7-15(12-14)24-22(25)26-13-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)20/h1-12,20H,13H2,(H2,23,27)(H,24,25)
• InChIKey: CSAPMKYQAVPALI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl N-(3-carbamothioylphenyl)carbamate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl N-(3-carbamothioylphenyl)carbamate
• Synonyms: 3-(Fmoc-amino)thiobenzamide; 3-(Fmoc-氨基)硫代苯甲酰胺

Database IDs

• MDL Number: MFCD16294516
• PubChem SID: 180683408
• PubChem CID: 73995257

CALCULATED PROPERTIES

• Acid pKa: 12.1896925
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.756648
• LogD (pH = 7.4): 4.756652
• Log P: 4.756648
• Molar Refractivity: 112.6263 cm^3
• Polarizability: 43.80749 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%