ethyl 4-[(2,4-dichlorobenzoyl)carbamothioylamino]benzoate

C17H14Cl2N2O3S — CID 989852

IUPACethyl 4-[(2,4-dichlorobenzoyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H14Cl2N2O3S/c1-2-24-16(23)10-3-6-12(7-4-10)20-17(25)21-15(22)13-8-5-11(18)9-14(13)19/h3-9H,2H2,1H3,(H2,20,21,22,25)
InChIKeyVKCDMAJVSYQVAL-UHFFFAOYSA-N
MW397.28 g/mol
LogP4.30
Rot. Bonds4

About ethyl 4-[(2,4-dichlorobenzoyl)carbamothioylamino]benzoate

ethyl 4-[(2,4-dichlorobenzoyl)carbamothioylamino]benzoate (PubChem CID 989852) has the molecular formula C17H14Cl2N2O3S and a molecular weight of 397.28 g/mol. Its IUPAC name is ethyl 4-[(2,4-dichlorobenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2,4-dichlorobenzoyl)carbamothioylamino]benzoate
PubChem CID989852
Molecular FormulaC17H14Cl2N2O3S
Molecular Weight397.28 g/mol
Exact Mass396.01
IUPAC Nameethyl 4-[(2,4-dichlorobenzoyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H14Cl2N2O3S/c1-2-24-16(23)10-3-6-12(7-4-10)20-17(25)21-15(22)13-8-5-11(18)9-14(13)19/h3-9H,2H2,1H3,(H2,20,21,22,25)
InChIKeyVKCDMAJVSYQVAL-UHFFFAOYSA-N
XLogP4.30
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 54.30
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
Ethyl 4-(cyclopentanecarbonylcarbamothioylamino)benzoate
CID 934661
(2-Chloro-4-fluorophenyl)methyl 4-acetamidobenzoate
CID 2552655
4-(3-Phenyl-thioureido)-benzoic acid ethyl ester
CID 832843
Methyl 4-[(anilinocarbonothioyl)amino]benzoate
CID 872463
Ethyl 4-(3-chlorobenzamido)benzoate
CID 307389
Ethyl 4-((4-chlorobenzoyl)amino)benzoate
CID 180788
Ethyl 4-({[(4-methylbenzoyl)amino]carbothioyl}amino)benzoate
CID 801939
Ethyl 4-({[(3-chlorophenyl)carbonyl]carbamothioyl}amino)benzoate
CID 1207611
Ethyl 4-[(3-methylbenzoyl)carbamothioylamino]benzoate
CID 835098
3,4-Dichlorobenzyl 4-(acetylamino)benzoate
CID 891442

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,4-dichlorobenzoyl)carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[(2,4-dichlorobenzoyl)carbamothioylamino]benzoate (CID 989852) is ethyl 4-[(2,4-dichlorobenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[(2,4-dichlorobenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[(2,4-dichlorobenzoyl)carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of ethyl 4-[(2,4-dichlorobenzoyl)carbamothioylamino]benzoate?
The InChIKey is VKCDMAJVSYQVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O3S/c1-2-24-16(23)10-3-6-12(7-4-10)20-17(25)21-15(22)13-8-5-11(18)9-14(13)19/h3-9H,2H2,1H3,(H2,20,21,22,25).
What are the key properties of ethyl 4-[(2,4-dichlorobenzoyl)carbamothioylamino]benzoate?
ethyl 4-[(2,4-dichlorobenzoyl)carbamothioylamino]benzoate has a molecular weight of 397.28 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,4-dichlorobenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 989852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).