ethyl 4-[1-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate

C20H24N2O3S — CID 133215252

IUPACethyl 4-[1-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(C)c2ccc(OC)cc2)c(C)c1
InChIInChI=1S/C20H24N2O3S/c1-5-25-19(23)16-8-11-18(13(2)12-16)22-20(26)21-14(3)15-6-9-17(24-4)10-7-15/h6-12,14H,5H2,1-4H3,(H2,21,22,26)
InChIKeyUFYGSPKISAPTNT-UHFFFAOYSA-N
MW372.49 g/mol
LogP4.23
Rot. Bonds6

About ethyl 4-[1-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate

ethyl 4-[1-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate (PubChem CID 133215252) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is ethyl 4-[1-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-[1-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate
PubChem CID133215252
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Nameethyl 4-[1-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(C)c2ccc(OC)cc2)c(C)c1
InChIInChI=1S/C20H24N2O3S/c1-5-25-19(23)16-8-11-18(13(2)12-16)22-20(26)21-14(3)15-6-9-17(24-4)10-7-15/h6-12,14H,5H2,1-4H3,(H2,21,22,26)
InChIKeyUFYGSPKISAPTNT-UHFFFAOYSA-N
XLogP4.23
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.23
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 3-methyl-4-[[(1R)-1-phenylethyl]carbamothioylamino]benzoate
CID 100583539
ethyl 3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamothioylamino]benzoate
CID 100643341
ethyl 4-[1-(2,4-dimethylphenyl)ethylcarbamothioylamino]-3-methylbenzoate
CID 133215392
ethyl 4-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate
CID 100591857
methyl 4-chloro-3-[1-(4-methoxyphenyl)ethylcarbamothioylamino]benzoate
CID 133215247
ethyl 3-[1-(3,4-diethoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate
CID 133216979
ethyl 3-methyl-4-(1-phenoxypropan-2-ylcarbamothioylamino)benzoate
CID 133217099
ethyl 4-methyl-3-[1-(4-piperidin-1-ylphenyl)ethylcarbamothioylamino]benzoate
CID 133154998
ethyl 4-[3-(4-methoxyphenyl)propanoylamino]-3-methylbenzoate
CID 100591736
ethyl 4-[[(1S)-1-(2,4-dimethylphenyl)propyl]carbamothioylamino]-3-methylbenzoate
CID 100732969
ethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate
CID 100644974
ethyl 3-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4-methylbenzoate
CID 133154428

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate?
The IUPAC name of ethyl 4-[1-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate (CID 133215252) is ethyl 4-[1-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate.
What is the SMILES notation for ethyl 4-[1-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate?
The canonical SMILES for ethyl 4-[1-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate is CCOC(=O)c1ccc(NC(=S)NC(C)c2ccc(OC)cc2)c(C)c1.
What is the InChIKey of ethyl 4-[1-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate?
The InChIKey is UFYGSPKISAPTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-5-25-19(23)16-8-11-18(13(2)12-16)22-20(26)21-14(3)15-6-9-17(24-4)10-7-15/h6-12,14H,5H2,1-4H3,(H2,21,22,26).
What are the key properties of ethyl 4-[1-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate?
ethyl 4-[1-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate has a molecular weight of 372.49 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate is sourced from PubChem (CID 133215252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).