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

C15H13ClN2O2S — CID 2806369

IUPACmethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)Nc2ccccc2Cl)c1
InChIInChI=1S/C15H13ClN2O2S/c1-20-14(19)10-5-4-6-11(9-10)17-15(21)18-13-8-3-2-7-12(13)16/h2-9H,1H3,(H2,17,18,21)
InChIKeyGNMUXSGQZZCZRQ-UHFFFAOYSA-N
MW320.80 g/mol
LogP3.94
Rot. Bonds3

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

methyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate (PubChem CID 2806369) has the molecular formula C15H13ClN2O2S and a molecular weight of 320.80 g/mol. Its IUPAC name is methyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate
PubChem CID2806369
Molecular FormulaC15H13ClN2O2S
Molecular Weight320.80 g/mol
Exact Mass320.04
IUPAC Namemethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)Nc2ccccc2Cl)c1
InChIInChI=1S/C15H13ClN2O2S/c1-20-14(19)10-5-4-6-11(9-10)17-15(21)18-13-8-3-2-7-12(13)16/h2-9H,1H3,(H2,17,18,21)
InChIKeyGNMUXSGQZZCZRQ-UHFFFAOYSA-N
XLogP3.94
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate?
The IUPAC name of methyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate (CID 2806369) is methyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate?
The canonical SMILES for methyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)Nc2ccccc2Cl)c1.
What is the InChIKey of methyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate?
The InChIKey is GNMUXSGQZZCZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S/c1-20-14(19)10-5-4-6-11(9-10)17-15(21)18-13-8-3-2-7-12(13)16/h2-9H,1H3,(H2,17,18,21).
What are the key properties of methyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate?
methyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate has a molecular weight of 320.80 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate is sourced from PubChem (CID 2806369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).