ethyl 2-chloro-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate

C19H21ClN2O2S — CID 133215297

IUPACethyl 2-chloro-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(C)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C19H21ClN2O2S/c1-4-24-18(23)16-10-9-15(11-17(16)20)22-19(25)21-13(3)14-7-5-12(2)6-8-14/h5-11,13H,4H2,1-3H3,(H2,21,22,25)
InChIKeyYDPPPYPYDINPOU-UHFFFAOYSA-N
MW376.91 g/mol
LogP4.87
Rot. Bonds5

About ethyl 2-chloro-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate

ethyl 2-chloro-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate (PubChem CID 133215297) has the molecular formula C19H21ClN2O2S and a molecular weight of 376.91 g/mol. Its IUPAC name is ethyl 2-chloro-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate
PubChem CID133215297
Molecular FormulaC19H21ClN2O2S
Molecular Weight376.91 g/mol
Exact Mass376.10
IUPAC Nameethyl 2-chloro-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(C)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C19H21ClN2O2S/c1-4-24-18(23)16-10-9-15(11-17(16)20)22-19(25)21-13(3)14-7-5-12(2)6-8-14/h5-11,13H,4H2,1-3H3,(H2,21,22,25)
InChIKeyYDPPPYPYDINPOU-UHFFFAOYSA-N
XLogP4.87
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 54.87
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-chloro-4-(1-phenylethylcarbamothioylamino)benzoate
CID 133197031
ethyl 2-chloro-4-[[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate
CID 100764247
ethyl 2-chloro-4-[1-(2-methylphenyl)ethylcarbamothioylamino]benzoate
CID 133217048
methyl 2-chloro-5-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate
CID 133215286
ethyl 2-chloro-5-[[(R)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100661155
ethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate
CID 100644974
ethyl 2-chloro-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate
CID 100735773
ethyl 2-chloro-5-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzoate
CID 100654806
ethyl 2-chloro-4-[[(2R)-1-(2-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate
CID 100751752
ethyl 2-chloro-4-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate
CID 94012037
[2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 95796841
ethyl 2-chloro-4-(cyclooctylcarbamothioylamino)benzoate
CID 100663722

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate?
The IUPAC name of ethyl 2-chloro-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate (CID 133215297) is ethyl 2-chloro-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NC(C)c2ccc(C)cc2)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate?
The InChIKey is YDPPPYPYDINPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2S/c1-4-24-18(23)16-10-9-15(11-17(16)20)22-19(25)21-13(3)14-7-5-12(2)6-8-14/h5-11,13H,4H2,1-3H3,(H2,21,22,25).
What are the key properties of ethyl 2-chloro-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate?
ethyl 2-chloro-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate has a molecular weight of 376.91 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate is sourced from PubChem (CID 133215297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).