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

C16H14Cl2N2O2S — CID 1288592

IUPACethyl 4-[(2,4-dichlorophenyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C16H14Cl2N2O2S/c1-2-22-15(21)10-3-6-12(7-4-10)19-16(23)20-14-8-5-11(17)9-13(14)18/h3-9H,2H2,1H3,(H2,19,20,23)
InChIKeyMVQRDFLJDMRBFG-UHFFFAOYSA-N
MW369.27 g/mol
LogP4.98
Rot. Bonds4

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

ethyl 4-[(2,4-dichlorophenyl)carbamothioylamino]benzoate (PubChem CID 1288592) has the molecular formula C16H14Cl2N2O2S and a molecular weight of 369.27 g/mol. Its IUPAC name is ethyl 4-[(2,4-dichlorophenyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2,4-dichlorophenyl)carbamothioylamino]benzoate
PubChem CID1288592
Molecular FormulaC16H14Cl2N2O2S
Molecular Weight369.27 g/mol
Exact Mass368.02
IUPAC Nameethyl 4-[(2,4-dichlorophenyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C16H14Cl2N2O2S/c1-2-22-15(21)10-3-6-12(7-4-10)19-16(23)20-14-8-5-11(17)9-13(14)18/h3-9H,2H2,1H3,(H2,19,20,23)
InChIKeyMVQRDFLJDMRBFG-UHFFFAOYSA-N
XLogP4.98
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-chloro-4-(phenylcarbamothioylamino)benzoate
CID 99954280
ethyl 4-[[3-(2,4-dichloroanilino)-3-oxopropyl]amino]benzoate
CID 109042450
ethyl 4-[(4-iodo-2-methylphenyl)carbamothioylamino]benzoate
CID 23959119
ethyl 4-[[2-(4-amino-2-chloroanilino)-2-oxoacetyl]amino]benzoate
CID 108500047
ethyl 4-methyl-3-[(4-methylphenyl)carbamothioylamino]benzoate
CID 100639048
ethyl 4-[(2-sulfanylphenyl)carbamothioylamino]benzoate
CID 2781173
ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate
CID 17284846
methyl 4-[[3-(2,4-dichloroanilino)-3-oxopropanoyl]amino]benzoate
CID 108956377
1-(2,4-dichlorophenyl)-3-phenylthiourea
CID 800229
N-[4-[(2,4-dichlorophenyl)carbamothioylamino]phenyl]-N-methylacetamide
CID 19649161
ethyl 4-(propylcarbamothioylamino)benzoate
CID 2168805
ethyl 5-[(2,4-dichlorophenyl)carbamoyl]-2-hydroxybenzoate
CID 3027481

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,4-dichlorophenyl)carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[(2,4-dichlorophenyl)carbamothioylamino]benzoate (CID 1288592) is ethyl 4-[(2,4-dichlorophenyl)carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[(2,4-dichlorophenyl)carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[(2,4-dichlorophenyl)carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)Nc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of ethyl 4-[(2,4-dichlorophenyl)carbamothioylamino]benzoate?
The InChIKey is MVQRDFLJDMRBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O2S/c1-2-22-15(21)10-3-6-12(7-4-10)19-16(23)20-14-8-5-11(17)9-13(14)18/h3-9H,2H2,1H3,(H2,19,20,23).
What are the key properties of ethyl 4-[(2,4-dichlorophenyl)carbamothioylamino]benzoate?
ethyl 4-[(2,4-dichlorophenyl)carbamothioylamino]benzoate has a molecular weight of 369.27 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,4-dichlorophenyl)carbamothioylamino]benzoate is sourced from PubChem (CID 1288592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).