Ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate

Name: Ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₆H₁₅ClN₂O₂S — CID 17284846

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate

SMILESCCOC(=O)c1cccc(NC(=S)Nc2ccccc2Cl)c1

InChIInChI=1S/C16H15ClN2O2S/c1-2-21-15(20)11-6-5-7-12(10-11)18-16(22)19-14-9-4-3-8-13(14)17/h3-10H,2H2,1H3,(H2,18,19,22)

InChIKeyXQXUJKZTHRKZRI-UHFFFAOYSA-N

MW334.83 g/mol

LogP4.33

Rot. Bonds4

About Ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate

Ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate (PubChem CID 17284846) has the molecular formula C₁₆H₁₅ClN₂O₂S and a molecular weight of 334.83 g/mol. Its IUPAC name is ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Name	Ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate
PubChem CID	17284846
Molecular Formula	C₁₆H₁₅ClN₂O₂S
Molecular Weight	334.83 g/mol
Exact Mass	334.05
IUPAC Name	ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate
SMILES	CCOC(=O)c1cccc(NC(=S)Nc2ccccc2Cl)c1
InChI	InChI=1S/C16H15ClN2O2S/c1-2-21-15(20)11-6-5-7-12(10-11)18-16(22)19-14-9-4-3-8-13(14)17/h3-10H,2H2,1H3,(H2,18,19,22)
InChIKey	XQXUJKZTHRKZRI-UHFFFAOYSA-N
XLogP	4.33
TPSA	50.36 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	4
Heavy Atoms	22
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.83
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate?

The IUPAC name of Ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate (CID 17284846) is ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate.

What is the SMILES notation for Ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate?

The canonical SMILES for Ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate is CCOC(=O)c1cccc(NC(=S)Nc2ccccc2Cl)c1.

What is the InChIKey of Ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate?

The InChIKey is XQXUJKZTHRKZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2S/c1-2-21-15(20)11-6-5-7-12(10-11)18-16(22)19-14-9-4-3-8-13(14)17/h3-10H,2H2,1H3,(H2,18,19,22).

What are the key properties of Ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate?

Ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate has a molecular weight of 334.83 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate is sourced from PubChem (CID 17284846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 17284846 — identifiers, structure, computed properties (public domain)

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