methyl 4-[2-(3,4-dichlorophenyl)ethylcarbamothioylamino]benzoate

C17H16Cl2N2O2S — CID 3693227

IUPACmethyl 4-[2-(3,4-dichlorophenyl)ethylcarbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NCCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H16Cl2N2O2S/c1-23-16(22)12-3-5-13(6-4-12)21-17(24)20-9-8-11-2-7-14(18)15(19)10-11/h2-7,10H,8-9H2,1H3,(H2,20,21,24)
InChIKeyYEEMZBYLYGJZQF-UHFFFAOYSA-N
MW383.30 g/mol
LogP4.31
Rot. Bonds5

About methyl 4-[2-(3,4-dichlorophenyl)ethylcarbamothioylamino]benzoate

methyl 4-[2-(3,4-dichlorophenyl)ethylcarbamothioylamino]benzoate (PubChem CID 3693227) has the molecular formula C17H16Cl2N2O2S and a molecular weight of 383.30 g/mol. Its IUPAC name is methyl 4-[2-(3,4-dichlorophenyl)ethylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(3,4-dichlorophenyl)ethylcarbamothioylamino]benzoate
PubChem CID3693227
Molecular FormulaC17H16Cl2N2O2S
Molecular Weight383.30 g/mol
Exact Mass382.03
IUPAC Namemethyl 4-[2-(3,4-dichlorophenyl)ethylcarbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NCCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H16Cl2N2O2S/c1-23-16(22)12-3-5-13(6-4-12)21-17(24)20-9-8-11-2-7-14(18)15(19)10-11/h2-7,10H,8-9H2,1H3,(H2,20,21,24)
InChIKeyYEEMZBYLYGJZQF-UHFFFAOYSA-N
XLogP4.31
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 ≤ 54.31
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

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methyl 4-chloro-3-[3-(4-methylphenyl)propylcarbamothioylamino]benzoate
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methyl 4-[2-[(2-chloroacetyl)amino]ethyl]benzoate
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methyl 4-[(3-chloro-4-methylphenyl)carbamothioylcarbamoyl]benzoate
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methyl 4-(4,4-diethoxybutylcarbamothioylamino)benzoate
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methyl 3-[3-(3,4-dichlorophenyl)propanoylamino]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3,4-dichlorophenyl)ethylcarbamothioylamino]benzoate?
The IUPAC name of methyl 4-[2-(3,4-dichlorophenyl)ethylcarbamothioylamino]benzoate (CID 3693227) is methyl 4-[2-(3,4-dichlorophenyl)ethylcarbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[2-(3,4-dichlorophenyl)ethylcarbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[2-(3,4-dichlorophenyl)ethylcarbamothioylamino]benzoate is COC(=O)c1ccc(NC(=S)NCCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of methyl 4-[2-(3,4-dichlorophenyl)ethylcarbamothioylamino]benzoate?
The InChIKey is YEEMZBYLYGJZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O2S/c1-23-16(22)12-3-5-13(6-4-12)21-17(24)20-9-8-11-2-7-14(18)15(19)10-11/h2-7,10H,8-9H2,1H3,(H2,20,21,24).
What are the key properties of methyl 4-[2-(3,4-dichlorophenyl)ethylcarbamothioylamino]benzoate?
methyl 4-[2-(3,4-dichlorophenyl)ethylcarbamothioylamino]benzoate has a molecular weight of 383.30 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3,4-dichlorophenyl)ethylcarbamothioylamino]benzoate is sourced from PubChem (CID 3693227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).