ethyl 2-chloro-5-[(4-chlorophenyl)methylcarbamothioylamino]benzoate

C17H16Cl2N2O2S — CID 100589294

IUPACethyl 2-chloro-5-[(4-chlorophenyl)methylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1cc(NC(=S)NCc2ccc(Cl)cc2)ccc1Cl
InChIInChI=1S/C17H16Cl2N2O2S/c1-2-23-16(22)14-9-13(7-8-15(14)19)21-17(24)20-10-11-3-5-12(18)6-4-11/h3-9H,2,10H2,1H3,(H2,20,21,24)
InChIKeyJVNHTHFZEZINPT-UHFFFAOYSA-N
MW383.30 g/mol
LogP4.66
Rot. Bonds5

About ethyl 2-chloro-5-[(4-chlorophenyl)methylcarbamothioylamino]benzoate

ethyl 2-chloro-5-[(4-chlorophenyl)methylcarbamothioylamino]benzoate (PubChem CID 100589294) has the molecular formula C17H16Cl2N2O2S and a molecular weight of 383.30 g/mol. Its IUPAC name is ethyl 2-chloro-5-[(4-chlorophenyl)methylcarbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[(4-chlorophenyl)methylcarbamothioylamino]benzoate
PubChem CID100589294
Molecular FormulaC17H16Cl2N2O2S
Molecular Weight383.30 g/mol
Exact Mass382.03
IUPAC Nameethyl 2-chloro-5-[(4-chlorophenyl)methylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1cc(NC(=S)NCc2ccc(Cl)cc2)ccc1Cl
InChIInChI=1S/C17H16Cl2N2O2S/c1-2-23-16(22)14-9-13(7-8-15(14)19)21-17(24)20-10-11-3-5-12(18)6-4-11/h3-9H,2,10H2,1H3,(H2,20,21,24)
InChIKeyJVNHTHFZEZINPT-UHFFFAOYSA-N
XLogP4.66
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 54.66
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 2-chloro-5-[(4-methoxyphenyl)methylcarbamothioylamino]benzoate
CID 100591636
ethyl 2-chloro-5-(3-methylbutylcarbamothioylamino)benzoate
CID 100609315
ethyl 2-chloro-5-[(2,3,4-trimethoxyphenyl)methylcarbamothioylamino]benzoate
CID 100666887
ethyl 2-chloro-5-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate
CID 100770772
ethyl 2-chloro-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylcarbamothioylamino]benzoate
CID 100669714
ethyl 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate
CID 100583084
methyl 2-chloro-5-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate
CID 100623885
1-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 3834758
ethyl 2-chloro-5-[2-(4-methoxy-N-methylanilino)ethylcarbamothioylamino]benzoate
CID 100754615
1-(4-chloro-3-fluorophenyl)-3-[[4-[[(4-chloro-3-fluorophenyl)carbamothioylamino]methyl]phenyl]methyl]thiourea
CID 2421054
ethyl 2-chloro-5-[[(R)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100661155
ethyl 2-chloro-5-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate
CID 100770740

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[(4-chlorophenyl)methylcarbamothioylamino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[(4-chlorophenyl)methylcarbamothioylamino]benzoate (CID 100589294) is ethyl 2-chloro-5-[(4-chlorophenyl)methylcarbamothioylamino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[(4-chlorophenyl)methylcarbamothioylamino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[(4-chlorophenyl)methylcarbamothioylamino]benzoate is CCOC(=O)c1cc(NC(=S)NCc2ccc(Cl)cc2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[(4-chlorophenyl)methylcarbamothioylamino]benzoate?
The InChIKey is JVNHTHFZEZINPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O2S/c1-2-23-16(22)14-9-13(7-8-15(14)19)21-17(24)20-10-11-3-5-12(18)6-4-11/h3-9H,2,10H2,1H3,(H2,20,21,24).
What are the key properties of ethyl 2-chloro-5-[(4-chlorophenyl)methylcarbamothioylamino]benzoate?
ethyl 2-chloro-5-[(4-chlorophenyl)methylcarbamothioylamino]benzoate has a molecular weight of 383.30 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[(4-chlorophenyl)methylcarbamothioylamino]benzoate is sourced from PubChem (CID 100589294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).