methyl 2-[4-[(2-chlorophenyl)methylcarbamothioylamino]phenyl]acetate

C17H17ClN2O2S — CID 899224

IUPACmethyl 2-[4-[(2-chlorophenyl)methylcarbamothioylamino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)NCc2ccccc2Cl)cc1
InChIInChI=1S/C17H17ClN2O2S/c1-22-16(21)10-12-6-8-14(9-7-12)20-17(23)19-11-13-4-2-3-5-15(13)18/h2-9H,10-11H2,1H3,(H2,19,20,23)
InChIKeyGLSDNNXBOJAKNR-UHFFFAOYSA-N
MW348.86 g/mol
LogP3.54
Rot. Bonds5

About methyl 2-[4-[(2-chlorophenyl)methylcarbamothioylamino]phenyl]acetate

methyl 2-[4-[(2-chlorophenyl)methylcarbamothioylamino]phenyl]acetate (PubChem CID 899224) has the molecular formula C17H17ClN2O2S and a molecular weight of 348.86 g/mol. Its IUPAC name is methyl 2-[4-[(2-chlorophenyl)methylcarbamothioylamino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-chlorophenyl)methylcarbamothioylamino]phenyl]acetate
PubChem CID899224
Molecular FormulaC17H17ClN2O2S
Molecular Weight348.86 g/mol
Exact Mass348.07
IUPAC Namemethyl 2-[4-[(2-chlorophenyl)methylcarbamothioylamino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)NCc2ccccc2Cl)cc1
InChIInChI=1S/C17H17ClN2O2S/c1-22-16(21)10-12-6-8-14(9-7-12)20-17(23)19-11-13-4-2-3-5-15(13)18/h2-9H,10-11H2,1H3,(H2,19,20,23)
InChIKeyGLSDNNXBOJAKNR-UHFFFAOYSA-N
XLogP3.54
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 53.54
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 2-[4-[(2-chlorophenyl)methylcarbamothioylamino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(2-chlorophenyl)methylcarbamothioylamino]phenyl]acetate (CID 899224) is methyl 2-[4-[(2-chlorophenyl)methylcarbamothioylamino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(2-chlorophenyl)methylcarbamothioylamino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(2-chlorophenyl)methylcarbamothioylamino]phenyl]acetate is COC(=O)Cc1ccc(NC(=S)NCc2ccccc2Cl)cc1.
What is the InChIKey of methyl 2-[4-[(2-chlorophenyl)methylcarbamothioylamino]phenyl]acetate?
The InChIKey is GLSDNNXBOJAKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2S/c1-22-16(21)10-12-6-8-14(9-7-12)20-17(23)19-11-13-4-2-3-5-15(13)18/h2-9H,10-11H2,1H3,(H2,19,20,23).
What are the key properties of methyl 2-[4-[(2-chlorophenyl)methylcarbamothioylamino]phenyl]acetate?
methyl 2-[4-[(2-chlorophenyl)methylcarbamothioylamino]phenyl]acetate has a molecular weight of 348.86 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-chlorophenyl)methylcarbamothioylamino]phenyl]acetate is sourced from PubChem (CID 899224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).