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

C16H15ClN2O2S — CID 17284846

IUPACethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)Nc2ccccc2Cl)c1
InChIInChI=1S/C16H15ClN2O2S/c1-2-21-15(20)11-6-5-7-12(10-11)18-16(22)19-14-9-4-3-8-13(14)17/h3-10H,2H2,1H3,(H2,18,19,22)
InChIKeyXQXUJKZTHRKZRI-UHFFFAOYSA-N
MW334.83 g/mol
LogP4.33
Rot. Bonds4

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

ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate (PubChem CID 17284846) has the molecular formula C16H15ClN2O2S and a molecular weight of 334.83 g/mol. Its IUPAC name is ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate
PubChem CID17284846
Molecular FormulaC16H15ClN2O2S
Molecular Weight334.83 g/mol
Exact Mass334.05
IUPAC Nameethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)Nc2ccccc2Cl)c1
InChIInChI=1S/C16H15ClN2O2S/c1-2-21-15(20)11-6-5-7-12(10-11)18-16(22)19-14-9-4-3-8-13(14)17/h3-10H,2H2,1H3,(H2,18,19,22)
InChIKeyXQXUJKZTHRKZRI-UHFFFAOYSA-N
XLogP4.33
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 54.33
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 3-[(2-methylphenyl)carbamothioylamino]benzoate
CID 19687773
ethyl 3-[(2-ethylphenyl)carbamothioylamino]benzoate
CID 17265637
ethyl 3-chloro-4-(phenylcarbamothioylamino)benzoate
CID 99954280
ethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate
CID 17298093
ethyl 3-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 19687779
ethyl 3-[2-[(2-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
CID 100587277
ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100660960
ethyl 4-[(2,4-dichlorophenyl)carbamothioylamino]benzoate
CID 1288592
methyl 3-[(2-chlorophenyl)carbamoylamino]benzoate
CID 43404884
ethyl 3-(2,3-dihydro-1H-inden-2-ylcarbamothioylamino)benzoate
CID 3869114
ethyl 3-[[(R)-(3-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100727409

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate?
The IUPAC name of ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate (CID 17284846) is ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate?
The canonical SMILES for ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate is CCOC(=O)c1cccc(NC(=S)Nc2ccccc2Cl)c1.
What is the InChIKey of ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate?
The InChIKey is XQXUJKZTHRKZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2S/c1-2-21-15(20)11-6-5-7-12(10-11)18-16(22)19-14-9-4-3-8-13(14)17/h3-10H,2H2,1H3,(H2,18,19,22).
What are the key properties of ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate?
ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate has a molecular weight of 334.83 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate is sourced from PubChem (CID 17284846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).