ethyl 3-[1-(3,4-diethoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate

C23H30N2O4S — CID 133216979

IUPACethyl 3-[1-(3,4-diethoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=S)NC(C)c2ccc(OCC)c(OCC)c2)c1
InChIInChI=1S/C23H30N2O4S/c1-6-27-20-12-11-17(14-21(20)28-7-2)16(5)24-23(30)25-19-13-18(10-9-15(19)4)22(26)29-8-3/h9-14,16H,6-8H2,1-5H3,(H2,24,25,30)
InChIKeyWEJUCTIPZFTKIJ-UHFFFAOYSA-N
MW430.57 g/mol
LogP5.02
Rot. Bonds9

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

ethyl 3-[1-(3,4-diethoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate (PubChem CID 133216979) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is ethyl 3-[1-(3,4-diethoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[1-(3,4-diethoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate
PubChem CID133216979
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Nameethyl 3-[1-(3,4-diethoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=S)NC(C)c2ccc(OCC)c(OCC)c2)c1
InChIInChI=1S/C23H30N2O4S/c1-6-27-20-12-11-17(14-21(20)28-7-2)16(5)24-23(30)25-19-13-18(10-9-15(19)4)22(26)29-8-3/h9-14,16H,6-8H2,1-5H3,(H2,24,25,30)
InChIKeyWEJUCTIPZFTKIJ-UHFFFAOYSA-N
XLogP5.02
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(2-methylphenyl)thiourea
CID 7775056
ethyl 3-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4-methylbenzoate
CID 133154428
ethyl 4-methyl-3-[1-(4-piperidin-1-ylphenyl)ethylcarbamothioylamino]benzoate
CID 133154998
methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]-4-methylbenzoate
CID 100729629
ethyl 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate
CID 100748188
ethyl 3-methyl-4-[[(1R)-1-phenylethyl]carbamothioylamino]benzoate
CID 100583539
ethyl 3-(tert-butylcarbamothioylamino)-4-methylbenzoate
CID 100582113
ethyl 4-[1-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate
CID 133215252
ethyl 3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]carbamothioylamino]-4-methylbenzoate
CID 100752691
ethyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate
CID 100634499
ethyl 4-methyl-3-(4-phenylbutan-2-ylcarbamothioylamino)benzoate
CID 133215847
ethyl 3,4-diethoxybenzoate
CID 586407

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(3,4-diethoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate?
The IUPAC name of ethyl 3-[1-(3,4-diethoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate (CID 133216979) is ethyl 3-[1-(3,4-diethoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate.
What is the SMILES notation for ethyl 3-[1-(3,4-diethoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate?
The canonical SMILES for ethyl 3-[1-(3,4-diethoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate is CCOC(=O)c1ccc(C)c(NC(=S)NC(C)c2ccc(OCC)c(OCC)c2)c1.
What is the InChIKey of ethyl 3-[1-(3,4-diethoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate?
The InChIKey is WEJUCTIPZFTKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-6-27-20-12-11-17(14-21(20)28-7-2)16(5)24-23(30)25-19-13-18(10-9-15(19)4)22(26)29-8-3/h9-14,16H,6-8H2,1-5H3,(H2,24,25,30).
What are the key properties of ethyl 3-[1-(3,4-diethoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate?
ethyl 3-[1-(3,4-diethoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate has a molecular weight of 430.57 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(3,4-diethoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate is sourced from PubChem (CID 133216979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).