ethyl 4-methyl-3-(2-phenylethylcarbamothioylamino)benzoate

C19H22N2O2S — CID 100583809

IUPACethyl 4-methyl-3-(2-phenylethylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=S)NCCc2ccccc2)c1
InChIInChI=1S/C19H22N2O2S/c1-3-23-18(22)16-10-9-14(2)17(13-16)21-19(24)20-12-11-15-7-5-4-6-8-15/h4-10,13H,3,11-12H2,1-2H3,(H2,20,21,24)
InChIKeyYRDYAJXCTQQEFB-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.70
Rot. Bonds6

About ethyl 4-methyl-3-(2-phenylethylcarbamothioylamino)benzoate

ethyl 4-methyl-3-(2-phenylethylcarbamothioylamino)benzoate (PubChem CID 100583809) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is ethyl 4-methyl-3-(2-phenylethylcarbamothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-methyl-3-(2-phenylethylcarbamothioylamino)benzoate
PubChem CID100583809
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Nameethyl 4-methyl-3-(2-phenylethylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=S)NCCc2ccccc2)c1
InChIInChI=1S/C19H22N2O2S/c1-3-23-18(22)16-10-9-14(2)17(13-16)21-19(24)20-12-11-15-7-5-4-6-8-15/h4-10,13H,3,11-12H2,1-2H3,(H2,20,21,24)
InChIKeyYRDYAJXCTQQEFB-UHFFFAOYSA-N
XLogP3.70
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.70
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-methyl-3-(4-phenylbutan-2-ylcarbamothioylamino)benzoate
CID 133215847
ethyl 3-[3-(2-methoxyphenyl)propylcarbamothioylamino]-4-methylbenzoate
CID 100675246
ethyl 4-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate
CID 100591857
ethyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate
CID 100634499
ethyl 3-(tert-butylcarbamothioylamino)-4-methylbenzoate
CID 100582113
methyl 3-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate
CID 92512411
ethyl 4-methyl-3-[(4-methylphenyl)carbamothioylamino]benzoate
CID 100639048
ethyl 4-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate
CID 100758330
ethyl 3-[2-(N-ethyl-4-methylanilino)ethylcarbamothioylamino]-4-methylbenzoate
CID 100753438
ethyl 3-[2-(4-methoxy-N-methylanilino)ethylcarbamothioylamino]-4-methylbenzoate
CID 100754580
ethyl 4-[2-(4-hydroxyphenyl)ethylcarbamothioylamino]benzoate
CID 5100740
ethyl 4-(3-methoxypropylcarbamothioylamino)-3-methylbenzoate
CID 100584212

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-(2-phenylethylcarbamothioylamino)benzoate?
The IUPAC name of ethyl 4-methyl-3-(2-phenylethylcarbamothioylamino)benzoate (CID 100583809) is ethyl 4-methyl-3-(2-phenylethylcarbamothioylamino)benzoate.
What is the SMILES notation for ethyl 4-methyl-3-(2-phenylethylcarbamothioylamino)benzoate?
The canonical SMILES for ethyl 4-methyl-3-(2-phenylethylcarbamothioylamino)benzoate is CCOC(=O)c1ccc(C)c(NC(=S)NCCc2ccccc2)c1.
What is the InChIKey of ethyl 4-methyl-3-(2-phenylethylcarbamothioylamino)benzoate?
The InChIKey is YRDYAJXCTQQEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-3-23-18(22)16-10-9-14(2)17(13-16)21-19(24)20-12-11-15-7-5-4-6-8-15/h4-10,13H,3,11-12H2,1-2H3,(H2,20,21,24).
What are the key properties of ethyl 4-methyl-3-(2-phenylethylcarbamothioylamino)benzoate?
ethyl 4-methyl-3-(2-phenylethylcarbamothioylamino)benzoate has a molecular weight of 342.46 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-(2-phenylethylcarbamothioylamino)benzoate is sourced from PubChem (CID 100583809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).