ethyl 3-chloro-4-(phenylcarbamothioylamino)benzoate

C16H15ClN2O2S — CID 99954280

IUPACethyl 3-chloro-4-(phenylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)Nc2ccccc2)c(Cl)c1
InChIInChI=1S/C16H15ClN2O2S/c1-2-21-15(20)11-8-9-14(13(17)10-11)19-16(22)18-12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H2,18,19,22)
InChIKeyVCCJIDRJOBDHBF-UHFFFAOYSA-N
MW334.83 g/mol
LogP4.33
Rot. Bonds4

About ethyl 3-chloro-4-(phenylcarbamothioylamino)benzoate

ethyl 3-chloro-4-(phenylcarbamothioylamino)benzoate (PubChem CID 99954280) has the molecular formula C16H15ClN2O2S and a molecular weight of 334.83 g/mol. Its IUPAC name is ethyl 3-chloro-4-(phenylcarbamothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-4-(phenylcarbamothioylamino)benzoate
PubChem CID99954280
Molecular FormulaC16H15ClN2O2S
Molecular Weight334.83 g/mol
Exact Mass334.05
IUPAC Nameethyl 3-chloro-4-(phenylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)Nc2ccccc2)c(Cl)c1
InChIInChI=1S/C16H15ClN2O2S/c1-2-21-15(20)11-8-9-14(13(17)10-11)19-16(22)18-12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H2,18,19,22)
InChIKeyVCCJIDRJOBDHBF-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 4-[(2,4-dichlorophenyl)carbamothioylamino]benzoate
CID 1288592
ethyl 3-[(2-chlorophenyl)carbamothioylamino]benzoate
CID 17284846
ethyl 4-benzamido-3-chlorobenzoate
CID 28634288
ethyl 3-[(2-methylphenyl)carbamothioylamino]benzoate
CID 19687773
ethyl 3-[(2-ethylphenyl)carbamothioylamino]benzoate
CID 17265637
ethyl 4-methyl-3-[(4-methylphenyl)carbamothioylamino]benzoate
CID 100639048
ethyl 4-[(2-sulfanylphenyl)carbamothioylamino]benzoate
CID 2781173
ethyl 4-[(4-iodo-2-methylphenyl)carbamothioylamino]benzoate
CID 23959119
ethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate
CID 17298093
ethyl 4-(3-benzylsulfanylpropanoylamino)-3-chlorobenzoate
CID 92671649
ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 108782597
1-(2,4-dichlorophenyl)-3-phenylthiourea
CID 800229

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-(phenylcarbamothioylamino)benzoate?
The IUPAC name of ethyl 3-chloro-4-(phenylcarbamothioylamino)benzoate (CID 99954280) is ethyl 3-chloro-4-(phenylcarbamothioylamino)benzoate.
What is the SMILES notation for ethyl 3-chloro-4-(phenylcarbamothioylamino)benzoate?
The canonical SMILES for ethyl 3-chloro-4-(phenylcarbamothioylamino)benzoate is CCOC(=O)c1ccc(NC(=S)Nc2ccccc2)c(Cl)c1.
What is the InChIKey of ethyl 3-chloro-4-(phenylcarbamothioylamino)benzoate?
The InChIKey is VCCJIDRJOBDHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2S/c1-2-21-15(20)11-8-9-14(13(17)10-11)19-16(22)18-12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H2,18,19,22).
What are the key properties of ethyl 3-chloro-4-(phenylcarbamothioylamino)benzoate?
ethyl 3-chloro-4-(phenylcarbamothioylamino)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-chloro-4-(phenylcarbamothioylamino)benzoate is sourced from PubChem (CID 99954280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).