ethyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate

C20H24N2O3S — CID 100634499

IUPACethyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=S)NCc2ccccc2OCC)c1
InChIInChI=1S/C20H24N2O3S/c1-4-24-18-9-7-6-8-16(18)13-21-20(26)22-17-12-15(11-10-14(17)3)19(23)25-5-2/h6-12H,4-5,13H2,1-3H3,(H2,21,22,26)
InChIKeySXFWRJPUKLNGMW-UHFFFAOYSA-N
MW372.49 g/mol
LogP4.06
Rot. Bonds7

About ethyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate

ethyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate (PubChem CID 100634499) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is ethyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate
PubChem CID100634499
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Nameethyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=S)NCc2ccccc2OCC)c1
InChIInChI=1S/C20H24N2O3S/c1-4-24-18-9-7-6-8-16(18)13-21-20(26)22-17-12-15(11-10-14(17)3)19(23)25-5-2/h6-12H,4-5,13H2,1-3H3,(H2,21,22,26)
InChIKeySXFWRJPUKLNGMW-UHFFFAOYSA-N
XLogP4.06
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]-3-methylbenzoate
CID 100591277
ethyl 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate
CID 100748188
ethyl 3-[3-(2-methoxyphenyl)propylcarbamothioylamino]-4-methylbenzoate
CID 100675246
ethyl 4-methyl-3-(2-phenylethylcarbamothioylamino)benzoate
CID 100583809
1-(2,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]thiourea
CID 94494107
ethyl 4-methyl-3-(4-phenylbutan-2-ylcarbamothioylamino)benzoate
CID 133215847
3-[(2-ethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059260
methyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]benzoate
CID 100634431
ethyl 4-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate
CID 100758330
ethyl 3-(tert-butylcarbamothioylamino)-4-methylbenzoate
CID 100582113
ethyl 3-[1-(3,4-diethoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate
CID 133216979
ethyl 3-[[(2S)-2-(2-ethylphenoxy)propanoyl]amino]-4-methylbenzoate
CID 92646434

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate?
The IUPAC name of ethyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate (CID 100634499) is ethyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate.
What is the SMILES notation for ethyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate?
The canonical SMILES for ethyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate is CCOC(=O)c1ccc(C)c(NC(=S)NCc2ccccc2OCC)c1.
What is the InChIKey of ethyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate?
The InChIKey is SXFWRJPUKLNGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-4-24-18-9-7-6-8-16(18)13-21-20(26)22-17-12-15(11-10-14(17)3)19(23)25-5-2/h6-12H,4-5,13H2,1-3H3,(H2,21,22,26).
What are the key properties of ethyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate?
ethyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate has a molecular weight of 372.49 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate is sourced from PubChem (CID 100634499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).