ethyl 2-chloro-4-(1-phenylethylcarbamothioylamino)benzoate

C18H19ClN2O2S — CID 133197031

IUPACethyl 2-chloro-4-(1-phenylethylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(C)c2ccccc2)cc1Cl
InChIInChI=1S/C18H19ClN2O2S/c1-3-23-17(22)15-10-9-14(11-16(15)19)21-18(24)20-12(2)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3,(H2,20,21,24)
InChIKeyNMSYPFLBSODICB-UHFFFAOYSA-N
MW362.88 g/mol
LogP4.56
Rot. Bonds5

About ethyl 2-chloro-4-(1-phenylethylcarbamothioylamino)benzoate

ethyl 2-chloro-4-(1-phenylethylcarbamothioylamino)benzoate (PubChem CID 133197031) has the molecular formula C18H19ClN2O2S and a molecular weight of 362.88 g/mol. Its IUPAC name is ethyl 2-chloro-4-(1-phenylethylcarbamothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-(1-phenylethylcarbamothioylamino)benzoate
PubChem CID133197031
Molecular FormulaC18H19ClN2O2S
Molecular Weight362.88 g/mol
Exact Mass362.09
IUPAC Nameethyl 2-chloro-4-(1-phenylethylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(C)c2ccccc2)cc1Cl
InChIInChI=1S/C18H19ClN2O2S/c1-3-23-17(22)15-10-9-14(11-16(15)19)21-18(24)20-12(2)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3,(H2,20,21,24)
InChIKeyNMSYPFLBSODICB-UHFFFAOYSA-N
XLogP4.56
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 ≤ 54.56
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-(4-methylphenyl)ethylcarbamothioylamino]benzoate
CID 133215297
ethyl 2-chloro-4-[1-(2-methylphenyl)ethylcarbamothioylamino]benzoate
CID 133217048
ethyl 2-chloro-5-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzoate
CID 100654806
ethyl 2-chloro-4-[[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate
CID 100764247
ethyl 2-chloro-5-[[(R)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100661155
ethyl 2-chloro-4-[[(2R)-1-(2-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate
CID 100751752
ethyl 2-chloro-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate
CID 100735773
methyl 2-chloro-5-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate
CID 133215286
ethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate
CID 100644974
ethyl 3-methyl-4-[[(1R)-1-phenylethyl]carbamothioylamino]benzoate
CID 100583539
ethyl 2-chloro-4-(cyclooctylcarbamothioylamino)benzoate
CID 100663722
ethyl 2-chloro-4-[2-(2-chlorophenoxy)propanoylamino]benzoate
CID 43886476

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-(1-phenylethylcarbamothioylamino)benzoate?
The IUPAC name of ethyl 2-chloro-4-(1-phenylethylcarbamothioylamino)benzoate (CID 133197031) is ethyl 2-chloro-4-(1-phenylethylcarbamothioylamino)benzoate.
What is the SMILES notation for ethyl 2-chloro-4-(1-phenylethylcarbamothioylamino)benzoate?
The canonical SMILES for ethyl 2-chloro-4-(1-phenylethylcarbamothioylamino)benzoate is CCOC(=O)c1ccc(NC(=S)NC(C)c2ccccc2)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-(1-phenylethylcarbamothioylamino)benzoate?
The InChIKey is NMSYPFLBSODICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2S/c1-3-23-17(22)15-10-9-14(11-16(15)19)21-18(24)20-12(2)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3,(H2,20,21,24).
What are the key properties of ethyl 2-chloro-4-(1-phenylethylcarbamothioylamino)benzoate?
ethyl 2-chloro-4-(1-phenylethylcarbamothioylamino)benzoate has a molecular weight of 362.88 g/mol, XLogP of 4.56, 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-phenylethylcarbamothioylamino)benzoate is sourced from PubChem (CID 133197031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).