4-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]benzoate

C17H14ClN2O4S- — CID 6980598

IUPAC4-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]benzoate
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)[O-])cc2)cc1Cl
InChIInChI=1S/C17H15ClN2O4S/c1-2-24-14-8-5-11(9-13(14)18)15(21)20-17(25)19-12-6-3-10(4-7-12)16(22)23/h3-9H,2H2,1H3,(H,22,23)(H2,19,20,21,25)/p-1
InChIKeyUHTBASAYNMYARJ-UHFFFAOYSA-M
MW377.83 g/mol
LogP2.23
Rot. Bonds5

About 4-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]benzoate

4-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]benzoate (PubChem CID 6980598) has the molecular formula C17H14ClN2O4S- and a molecular weight of 377.83 g/mol. Its IUPAC name is 4-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Name4-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]benzoate
PubChem CID6980598
Molecular FormulaC17H14ClN2O4S-
Molecular Weight377.83 g/mol
Exact Mass377.04
IUPAC Name4-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]benzoate
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)[O-])cc2)cc1Cl
InChIInChI=1S/C17H15ClN2O4S/c1-2-24-14-8-5-11(9-13(14)18)15(21)20-17(25)19-12-6-3-10(4-7-12)16(22)23/h3-9H,2H2,1H3,(H,22,23)(H2,19,20,21,25)/p-1
InChIKeyUHTBASAYNMYARJ-UHFFFAOYSA-M
XLogP2.23
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-acetamidophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 1338767
4-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoate
CID 2296882
3-chloro-4-ethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide
CID 3316284
3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 1338797
3-chloro-4-ethoxy-N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 21213503
3-chloro-4-ethoxy-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 5171752
3-chloro-4-ethoxybenzoate
CID 6927202
N-[(4-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1336982
3-chloro-N-(4-chlorophenyl)-4-ethoxybenzamide
CID 876518
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 17104901
3-chloro-4-ethoxy-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 3652967
3-chloro-N-[(2-chloro-3-pyridinyl)carbamothioyl]-4-ethoxybenzamide
CID 17313677

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]benzoate?
The IUPAC name of 4-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]benzoate (CID 6980598) is 4-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for 4-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for 4-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]benzoate is CCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)[O-])cc2)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]benzoate?
The InChIKey is UHTBASAYNMYARJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15ClN2O4S/c1-2-24-14-8-5-11(9-13(14)18)15(21)20-17(25)19-12-6-3-10(4-7-12)16(22)23/h3-9H,2H2,1H3,(H,22,23)(H2,19,20,21,25)/p-1.
What are the key properties of 4-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]benzoate?
4-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]benzoate has a molecular weight of 377.83 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 6980598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).