ethyl [4-[(2-phenylsulfanylphenyl)carbamoylamino]phenyl] carbonate

C22H20N2O4S — CID 108865530

IUPACethyl [4-[(2-phenylsulfanylphenyl)carbamoylamino]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(NC(=O)Nc2ccccc2Sc2ccccc2)cc1
InChIInChI=1S/C22H20N2O4S/c1-2-27-22(26)28-17-14-12-16(13-15-17)23-21(25)24-19-10-6-7-11-20(19)29-18-8-4-3-5-9-18/h3-15H,2H2,1H3,(H2,23,24,25)
InChIKeyPVQHNWCDOMTXIG-UHFFFAOYSA-N
MW408.48 g/mol
LogP6.02
Rot. Bonds6

About ethyl [4-[(2-phenylsulfanylphenyl)carbamoylamino]phenyl] carbonate

ethyl [4-[(2-phenylsulfanylphenyl)carbamoylamino]phenyl] carbonate (PubChem CID 108865530) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is ethyl [4-[(2-phenylsulfanylphenyl)carbamoylamino]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[(2-phenylsulfanylphenyl)carbamoylamino]phenyl] carbonate
PubChem CID108865530
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Nameethyl [4-[(2-phenylsulfanylphenyl)carbamoylamino]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(NC(=O)Nc2ccccc2Sc2ccccc2)cc1
InChIInChI=1S/C22H20N2O4S/c1-2-27-22(26)28-17-14-12-16(13-15-17)23-21(25)24-19-10-6-7-11-20(19)29-18-8-4-3-5-9-18/h3-15H,2H2,1H3,(H2,23,24,25)
InChIKeyPVQHNWCDOMTXIG-UHFFFAOYSA-N
XLogP6.02
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.48
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

ethyl [4-[(2-methylphenyl)carbamoylamino]phenyl] carbonate
CID 108865434
1-(4-methoxyphenyl)-3-(2-phenylsulfanylphenyl)urea
CID 17298814
ethyl [4-[(4-phenoxyphenyl)carbamoylamino]phenyl] carbonate
CID 108865510
[4-[(2-tert-butylphenyl)carbamoylamino]phenyl] ethyl carbonate
CID 108865660
1-(3,5-dimethoxyphenyl)-3-(2-phenylsulfanylphenyl)urea
CID 108869420
ethyl [4-(methylcarbamoylamino)phenyl] carbonate
CID 108865616
1-(2-phenylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 108896212
[4-[(2-chlorophenyl)methylcarbamoylamino]phenyl] ethyl carbonate
CID 108865473
ethyl [4-[(2-fluorophenyl)methylcarbamoylamino]phenyl] carbonate
CID 108865684
[4-[(2,4-dimethoxyphenyl)carbamoylamino]phenyl] ethyl carbonate
CID 108865595
1-(phenoxymethyl)-3-(2-phenylsulfanylphenyl)urea
CID 108888842
1-pentan-3-yl-3-(2-phenylsulfanylphenyl)urea
CID 108888275

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[(2-phenylsulfanylphenyl)carbamoylamino]phenyl] carbonate?
The IUPAC name of ethyl [4-[(2-phenylsulfanylphenyl)carbamoylamino]phenyl] carbonate (CID 108865530) is ethyl [4-[(2-phenylsulfanylphenyl)carbamoylamino]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[(2-phenylsulfanylphenyl)carbamoylamino]phenyl] carbonate?
The canonical SMILES for ethyl [4-[(2-phenylsulfanylphenyl)carbamoylamino]phenyl] carbonate is CCOC(=O)Oc1ccc(NC(=O)Nc2ccccc2Sc2ccccc2)cc1.
What is the InChIKey of ethyl [4-[(2-phenylsulfanylphenyl)carbamoylamino]phenyl] carbonate?
The InChIKey is PVQHNWCDOMTXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-2-27-22(26)28-17-14-12-16(13-15-17)23-21(25)24-19-10-6-7-11-20(19)29-18-8-4-3-5-9-18/h3-15H,2H2,1H3,(H2,23,24,25).
What are the key properties of ethyl [4-[(2-phenylsulfanylphenyl)carbamoylamino]phenyl] carbonate?
ethyl [4-[(2-phenylsulfanylphenyl)carbamoylamino]phenyl] carbonate has a molecular weight of 408.48 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[(2-phenylsulfanylphenyl)carbamoylamino]phenyl] carbonate is sourced from PubChem (CID 108865530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).