ethyl N-(4-chlorophenyl)sulfanyl-N-(ethoxycarbonylamino)carbamate

C12H15ClN2O4S — CID 134861462

IUPACethyl N-(4-chlorophenyl)sulfanyl-N-(ethoxycarbonylamino)carbamate
SMILESCCOC(=O)NN(Sc1ccc(Cl)cc1)C(=O)OCC
InChIInChI=1S/C12H15ClN2O4S/c1-3-18-11(16)14-15(12(17)19-4-2)20-10-7-5-9(13)6-8-10/h5-8H,3-4H2,1-2H3,(H,14,16)
InChIKeyXJZGYEKBNGUSFW-UHFFFAOYSA-N
MW318.78 g/mol
LogP3.47
Rot. Bonds4

About ethyl N-(4-chlorophenyl)sulfanyl-N-(ethoxycarbonylamino)carbamate

ethyl N-(4-chlorophenyl)sulfanyl-N-(ethoxycarbonylamino)carbamate (PubChem CID 134861462) has the molecular formula C12H15ClN2O4S and a molecular weight of 318.78 g/mol. Its IUPAC name is ethyl N-(4-chlorophenyl)sulfanyl-N-(ethoxycarbonylamino)carbamate.

Molecular Properties

Compound Nameethyl N-(4-chlorophenyl)sulfanyl-N-(ethoxycarbonylamino)carbamate
PubChem CID134861462
Molecular FormulaC12H15ClN2O4S
Molecular Weight318.78 g/mol
Exact Mass318.04
IUPAC Nameethyl N-(4-chlorophenyl)sulfanyl-N-(ethoxycarbonylamino)carbamate
SMILESCCOC(=O)NN(Sc1ccc(Cl)cc1)C(=O)OCC
InChIInChI=1S/C12H15ClN2O4S/c1-3-18-11(16)14-15(12(17)19-4-2)20-10-7-5-9(13)6-8-10/h5-8H,3-4H2,1-2H3,(H,14,16)
InChIKeyXJZGYEKBNGUSFW-UHFFFAOYSA-N
XLogP3.47
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(4-chlorophenyl)sulfanyl-N-(ethoxycarbonylamino)carbamate?
The IUPAC name of ethyl N-(4-chlorophenyl)sulfanyl-N-(ethoxycarbonylamino)carbamate (CID 134861462) is ethyl N-(4-chlorophenyl)sulfanyl-N-(ethoxycarbonylamino)carbamate.
What is the SMILES notation for ethyl N-(4-chlorophenyl)sulfanyl-N-(ethoxycarbonylamino)carbamate?
The canonical SMILES for ethyl N-(4-chlorophenyl)sulfanyl-N-(ethoxycarbonylamino)carbamate is CCOC(=O)NN(Sc1ccc(Cl)cc1)C(=O)OCC.
What is the InChIKey of ethyl N-(4-chlorophenyl)sulfanyl-N-(ethoxycarbonylamino)carbamate?
The InChIKey is XJZGYEKBNGUSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4S/c1-3-18-11(16)14-15(12(17)19-4-2)20-10-7-5-9(13)6-8-10/h5-8H,3-4H2,1-2H3,(H,14,16).
What are the key properties of ethyl N-(4-chlorophenyl)sulfanyl-N-(ethoxycarbonylamino)carbamate?
ethyl N-(4-chlorophenyl)sulfanyl-N-(ethoxycarbonylamino)carbamate has a molecular weight of 318.78 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4-chlorophenyl)sulfanyl-N-(ethoxycarbonylamino)carbamate is sourced from PubChem (CID 134861462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).