ethyl 3-[(2-chlorophenyl)methylcarbamothioylamino]-2-methylbenzoate

C18H19ClN2O2S — CID 100606790

IUPACethyl 3-[(2-chlorophenyl)methylcarbamothioylamino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=S)NCc2ccccc2Cl)c1C
InChIInChI=1S/C18H19ClN2O2S/c1-3-23-17(22)14-8-6-10-16(12(14)2)21-18(24)20-11-13-7-4-5-9-15(13)19/h4-10H,3,11H2,1-2H3,(H2,20,21,24)
InChIKeyGQGGUYCRPUNZOB-UHFFFAOYSA-N
MW362.88 g/mol
LogP4.31
Rot. Bonds5

About ethyl 3-[(2-chlorophenyl)methylcarbamothioylamino]-2-methylbenzoate

ethyl 3-[(2-chlorophenyl)methylcarbamothioylamino]-2-methylbenzoate (PubChem CID 100606790) has the molecular formula C18H19ClN2O2S and a molecular weight of 362.88 g/mol. Its IUPAC name is ethyl 3-[(2-chlorophenyl)methylcarbamothioylamino]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[(2-chlorophenyl)methylcarbamothioylamino]-2-methylbenzoate
PubChem CID100606790
Molecular FormulaC18H19ClN2O2S
Molecular Weight362.88 g/mol
Exact Mass362.09
IUPAC Nameethyl 3-[(2-chlorophenyl)methylcarbamothioylamino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=S)NCc2ccccc2Cl)c1C
InChIInChI=1S/C18H19ClN2O2S/c1-3-23-17(22)14-8-6-10-16(12(14)2)21-18(24)20-11-13-7-4-5-9-15(13)19/h4-10H,3,11H2,1-2H3,(H2,20,21,24)
InChIKeyGQGGUYCRPUNZOB-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 ≤ 500362.88
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

ethyl 2-methyl-3-(pyridin-3-ylmethylcarbamothioylamino)benzoate
CID 100595830
ethyl 2-[(2-chlorobenzenecarbothioyl)amino]benzoate
CID 170842399
ethyl 3-(benzylamino)-2-methylbenzoate
CID 5127212
methyl 3-[(4-ethoxyphenyl)methylcarbamothioylamino]-2-methylbenzoate
CID 100629493
1-[(2-chlorophenyl)methyl]-3-naphthalen-1-ylthiourea
CID 19650053
ethyl 3-(cyclooctylcarbamothioylamino)-2-methylbenzoate
CID 100663642
ethyl 2-methyl-3-[[2-(4-methylphenyl)acetyl]amino]benzoate
CID 28634215
ethyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate
CID 100681834
ethyl 3-[3-(N-ethyl-4-methylanilino)propylcarbamothioylamino]-2-methylbenzoate
CID 100738591
ethyl 2-methyl-3-[[1-(2-phenylethyl)cyclopentyl]carbamothioylamino]benzoate
CID 100770236
1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea
CID 799681
ethyl 2-[[2-[acetyl-[(2-chlorophenyl)methyl]amino]acetyl]amino]benzoate
CID 113162670

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-chlorophenyl)methylcarbamothioylamino]-2-methylbenzoate?
The IUPAC name of ethyl 3-[(2-chlorophenyl)methylcarbamothioylamino]-2-methylbenzoate (CID 100606790) is ethyl 3-[(2-chlorophenyl)methylcarbamothioylamino]-2-methylbenzoate.
What is the SMILES notation for ethyl 3-[(2-chlorophenyl)methylcarbamothioylamino]-2-methylbenzoate?
The canonical SMILES for ethyl 3-[(2-chlorophenyl)methylcarbamothioylamino]-2-methylbenzoate is CCOC(=O)c1cccc(NC(=S)NCc2ccccc2Cl)c1C.
What is the InChIKey of ethyl 3-[(2-chlorophenyl)methylcarbamothioylamino]-2-methylbenzoate?
The InChIKey is GQGGUYCRPUNZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2S/c1-3-23-17(22)14-8-6-10-16(12(14)2)21-18(24)20-11-13-7-4-5-9-15(13)19/h4-10H,3,11H2,1-2H3,(H2,20,21,24).
What are the key properties of ethyl 3-[(2-chlorophenyl)methylcarbamothioylamino]-2-methylbenzoate?
ethyl 3-[(2-chlorophenyl)methylcarbamothioylamino]-2-methylbenzoate has a molecular weight of 362.88 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 ethyl 3-[(2-chlorophenyl)methylcarbamothioylamino]-2-methylbenzoate is sourced from PubChem (CID 100606790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).