methyl 3-[2-(2-chlorophenoxy)ethylcarbamothioylamino]benzoate

C17H17ClN2O3S — CID 100749989

IUPACmethyl 3-[2-(2-chlorophenoxy)ethylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NCCOc2ccccc2Cl)c1
InChIInChI=1S/C17H17ClN2O3S/c1-22-16(21)12-5-4-6-13(11-12)20-17(24)19-9-10-23-15-8-3-2-7-14(15)18/h2-8,11H,9-10H2,1H3,(H2,19,20,24)
InChIKeyPAUHDUDNKKUVBE-UHFFFAOYSA-N
MW364.85 g/mol
LogP3.49
Rot. Bonds6

About methyl 3-[2-(2-chlorophenoxy)ethylcarbamothioylamino]benzoate

methyl 3-[2-(2-chlorophenoxy)ethylcarbamothioylamino]benzoate (PubChem CID 100749989) has the molecular formula C17H17ClN2O3S and a molecular weight of 364.85 g/mol. Its IUPAC name is methyl 3-[2-(2-chlorophenoxy)ethylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-chlorophenoxy)ethylcarbamothioylamino]benzoate
PubChem CID100749989
Molecular FormulaC17H17ClN2O3S
Molecular Weight364.85 g/mol
Exact Mass364.06
IUPAC Namemethyl 3-[2-(2-chlorophenoxy)ethylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NCCOc2ccccc2Cl)c1
InChIInChI=1S/C17H17ClN2O3S/c1-22-16(21)12-5-4-6-13(11-12)20-17(24)19-9-10-23-15-8-3-2-7-14(15)18/h2-8,11H,9-10H2,1H3,(H2,19,20,24)
InChIKeyPAUHDUDNKKUVBE-UHFFFAOYSA-N
XLogP3.49
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-chlorophenoxy)ethyl]-3-phenylthiourea
CID 4592854
dimethyl 5-[2-(2-methoxyphenoxy)ethylcarbamothioylamino]benzene-1,3-dicarboxylate
CID 17322094
methyl 3-[3-(2-propoxyphenyl)propylcarbamothioylamino]benzoate
CID 100702870
methyl 3-[3-[(2-chlorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
CID 100695772
1-[2-(2-chlorophenoxy)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100749935
methyl 3-(butylcarbamothioylamino)benzoate
CID 17265371
1-[2-(2-chlorophenoxy)ethyl]-3-(4-methylphenyl)thiourea
CID 100749748
1-[2-(2-chlorophenoxy)ethyl]-3-(3-methylphenyl)urea
CID 112970623
methyl 3-[3-(2-methylphenoxy)propylcarbamoylamino]benzoate
CID 108884001
methyl 3-(3-cyclopentyloxypropylcarbamothioylamino)benzoate
CID 100700651
1-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)thiourea
CID 100749849
methyl 3-[(2-methoxyphenyl)methylcarbamothioylamino]benzoate
CID 100591236

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-chlorophenoxy)ethylcarbamothioylamino]benzoate?
The IUPAC name of methyl 3-[2-(2-chlorophenoxy)ethylcarbamothioylamino]benzoate (CID 100749989) is methyl 3-[2-(2-chlorophenoxy)ethylcarbamothioylamino]benzoate.
What is the SMILES notation for methyl 3-[2-(2-chlorophenoxy)ethylcarbamothioylamino]benzoate?
The canonical SMILES for methyl 3-[2-(2-chlorophenoxy)ethylcarbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)NCCOc2ccccc2Cl)c1.
What is the InChIKey of methyl 3-[2-(2-chlorophenoxy)ethylcarbamothioylamino]benzoate?
The InChIKey is PAUHDUDNKKUVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3S/c1-22-16(21)12-5-4-6-13(11-12)20-17(24)19-9-10-23-15-8-3-2-7-14(15)18/h2-8,11H,9-10H2,1H3,(H2,19,20,24).
What are the key properties of methyl 3-[2-(2-chlorophenoxy)ethylcarbamothioylamino]benzoate?
methyl 3-[2-(2-chlorophenoxy)ethylcarbamothioylamino]benzoate has a molecular weight of 364.85 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-chlorophenoxy)ethylcarbamothioylamino]benzoate is sourced from PubChem (CID 100749989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).