methyl 3-[(2-chlorophenyl)methylcarbamothioylcarbamoyl]benzoate

C17H15ClN2O3S — CID 17194463

IUPACmethyl 3-[(2-chlorophenyl)methylcarbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(=S)NCc2ccccc2Cl)c1
InChIInChI=1S/C17H15ClN2O3S/c1-23-16(22)12-7-4-6-11(9-12)15(21)20-17(24)19-10-13-5-2-3-8-14(13)18/h2-9H,10H2,1H3,(H2,19,20,21,24)
InChIKeyLFMHSASOKPROCS-UHFFFAOYSA-N
MW362.84 g/mol
LogP2.93
Rot. Bonds4

About methyl 3-[(2-chlorophenyl)methylcarbamothioylcarbamoyl]benzoate

methyl 3-[(2-chlorophenyl)methylcarbamothioylcarbamoyl]benzoate (PubChem CID 17194463) has the molecular formula C17H15ClN2O3S and a molecular weight of 362.84 g/mol. Its IUPAC name is methyl 3-[(2-chlorophenyl)methylcarbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-chlorophenyl)methylcarbamothioylcarbamoyl]benzoate
PubChem CID17194463
Molecular FormulaC17H15ClN2O3S
Molecular Weight362.84 g/mol
Exact Mass362.05
IUPAC Namemethyl 3-[(2-chlorophenyl)methylcarbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(=S)NCc2ccccc2Cl)c1
InChIInChI=1S/C17H15ClN2O3S/c1-23-16(22)12-7-4-6-11(9-12)15(21)20-17(24)19-10-13-5-2-3-8-14(13)18/h2-9H,10H2,1H3,(H2,19,20,21,24)
InChIKeyLFMHSASOKPROCS-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
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

3-bromo-N-[(2-chlorophenyl)methylcarbamothioyl]benzamide
CID 54791604
N-[(2-chlorophenyl)methylcarbamothioyl]-3-ethoxybenzamide
CID 17194426
N-[(2-chlorophenyl)methyl]-3-methoxybenzamide
CID 790117
methyl 3-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylcarbamoyl]benzoate
CID 43888145
3-N-tert-butyl-1-N-[(2-chlorophenyl)methyl]benzene-1,3-dicarboxamide
CID 109054733
N-[(2-chlorophenyl)methylcarbamothioyl]furan-2-carboxamide
CID 17194361
2-methoxyethyl 4-[(2-chlorophenyl)methylcarbamothioylamino]-4-oxobutanoate
CID 17194431
methyl 3-[acetyl-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]amino]benzoate
CID 113176222
methyl 3-[(2-fluorophenyl)carbamothioylcarbamoyl]benzoate
CID 17175619
methyl 3-[[6-[(2-chlorophenyl)methylcarbamoyl]pyridazin-3-yl]amino]benzoate
CID 109119781
methyl 3-[3-[(2-chlorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
CID 100695772
N-[(2-chlorophenyl)methyl]-3-ethoxybenzamide
CID 2971835

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chlorophenyl)methylcarbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 3-[(2-chlorophenyl)methylcarbamothioylcarbamoyl]benzoate (CID 17194463) is methyl 3-[(2-chlorophenyl)methylcarbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-[(2-chlorophenyl)methylcarbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-[(2-chlorophenyl)methylcarbamothioylcarbamoyl]benzoate is COC(=O)c1cccc(C(=O)NC(=S)NCc2ccccc2Cl)c1.
What is the InChIKey of methyl 3-[(2-chlorophenyl)methylcarbamothioylcarbamoyl]benzoate?
The InChIKey is LFMHSASOKPROCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3S/c1-23-16(22)12-7-4-6-11(9-12)15(21)20-17(24)19-10-13-5-2-3-8-14(13)18/h2-9H,10H2,1H3,(H2,19,20,21,24).
What are the key properties of methyl 3-[(2-chlorophenyl)methylcarbamothioylcarbamoyl]benzoate?
methyl 3-[(2-chlorophenyl)methylcarbamothioylcarbamoyl]benzoate has a molecular weight of 362.84 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chlorophenyl)methylcarbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 17194463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).