ethyl 4-[(3-chlorobenzoyl)carbamothioylamino]benzoate

C17H15ClN2O3S — CID 1207611

IUPACethyl 4-[(3-chlorobenzoyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C17H15ClN2O3S/c1-2-23-16(22)11-6-8-14(9-7-11)19-17(24)20-15(21)12-4-3-5-13(18)10-12/h3-10H,2H2,1H3,(H2,19,20,21,24)
InChIKeyQWHNAKUZHAKLEN-UHFFFAOYSA-N
MW362.84 g/mol
LogP3.64
Rot. Bonds4

About ethyl 4-[(3-chlorobenzoyl)carbamothioylamino]benzoate

ethyl 4-[(3-chlorobenzoyl)carbamothioylamino]benzoate (PubChem CID 1207611) has the molecular formula C17H15ClN2O3S and a molecular weight of 362.84 g/mol. Its IUPAC name is ethyl 4-[(3-chlorobenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-chlorobenzoyl)carbamothioylamino]benzoate
PubChem CID1207611
Molecular FormulaC17H15ClN2O3S
Molecular Weight362.84 g/mol
Exact Mass362.05
IUPAC Nameethyl 4-[(3-chlorobenzoyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C17H15ClN2O3S/c1-2-23-16(22)11-6-8-14(9-7-11)19-17(24)20-15(21)12-4-3-5-13(18)10-12/h3-10H,2H2,1H3,(H2,19,20,21,24)
InChIKeyQWHNAKUZHAKLEN-UHFFFAOYSA-N
XLogP3.64
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-(3-benzoylthioureido)benzoate
CID 708478
Ethyl 4-({[(2-fluorophenyl)carbonyl]carbamothioyl}amino)benzoate
CID 881603
Methyl 3-{[(2-chloroanilino)carbothioyl]amino}benzoate
CID 2806369
4-(3-Cinnamoyl-2-thioureido)benzoic acid
CID 960740
Ethyl 4-(2,4-dichlorobenzoylthioureido)benzoate
CID 989852
Ethyl 4-({[(4-fluorobenzyl)amino]carbothioyl}amino)benzoate
CID 883571
Ethyl 4-(cyclopentanecarbonylcarbamothioylamino)benzoate
CID 934661
(2-Chloro-4-fluorophenyl)methyl 4-acetamidobenzoate
CID 2552655
4-[[[2-(4-Fluorophenyl)ethylamino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester
CID 718317
4-(3-Phenyl-thioureido)-benzoic acid ethyl ester
CID 832843
4-{[2-(4-Chloro-phenyl)-thiazolidine-3-carbothioyl]-amino}-benzoic acid ethyl ester
CID 4657786
Methyl 4-[(anilinocarbonothioyl)amino]benzoate
CID 872463

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-chlorobenzoyl)carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[(3-chlorobenzoyl)carbamothioylamino]benzoate (CID 1207611) is ethyl 4-[(3-chlorobenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[(3-chlorobenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[(3-chlorobenzoyl)carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NC(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of ethyl 4-[(3-chlorobenzoyl)carbamothioylamino]benzoate?
The InChIKey is QWHNAKUZHAKLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3S/c1-2-23-16(22)11-6-8-14(9-7-11)19-17(24)20-15(21)12-4-3-5-13(18)10-12/h3-10H,2H2,1H3,(H2,19,20,21,24).
What are the key properties of ethyl 4-[(3-chlorobenzoyl)carbamothioylamino]benzoate?
ethyl 4-[(3-chlorobenzoyl)carbamothioylamino]benzoate has a molecular weight of 362.84 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-chlorobenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 1207611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).