ethyl 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate

C21H26N2O4S — CID 100748188

IUPACethyl 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=S)NCc2ccc(OC)c(OCC)c2)c1
InChIInChI=1S/C21H26N2O4S/c1-5-26-19-11-15(8-10-18(19)25-4)13-22-21(28)23-17-12-16(9-7-14(17)3)20(24)27-6-2/h7-12H,5-6,13H2,1-4H3,(H2,22,23,28)
InChIKeyYUJUMVPYSQHPMK-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.07
Rot. Bonds8

About ethyl 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate

ethyl 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate (PubChem CID 100748188) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is ethyl 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate
PubChem CID100748188
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Nameethyl 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=S)NCc2ccc(OC)c(OCC)c2)c1
InChIInChI=1S/C21H26N2O4S/c1-5-26-19-11-15(8-10-18(19)25-4)13-22-21(28)23-17-12-16(9-7-14(17)3)20(24)27-6-2/h7-12H,5-6,13H2,1-4H3,(H2,22,23,28)
InChIKeyYUJUMVPYSQHPMK-UHFFFAOYSA-N
XLogP4.07
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.07
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

ethyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate
CID 100634499
ethyl 3-[1-(3,4-diethoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate
CID 133216979
4-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100748271
ethyl 3-[3-(2-methoxyphenyl)propylcarbamothioylamino]-4-methylbenzoate
CID 100675246
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenylthiourea
CID 100747920
ethyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]-3-methylbenzoate
CID 100591277
ethyl 3-(tert-butylcarbamothioylamino)-4-methylbenzoate
CID 100582113
ethyl 4-methyl-3-(2-phenylethylcarbamothioylamino)benzoate
CID 100583809
methyl 3-[3-(3,4-diethoxyphenyl)propanoylamino]-4-methylbenzoate
CID 92671993
ethyl 4-methyl-3-[(4-methylphenyl)carbamothioylamino]benzoate
CID 100639048
ethyl 3-[2-(4-methoxy-N-methylanilino)ethylcarbamothioylamino]-4-methylbenzoate
CID 100754580
ethyl 3-[(3-fluoro-4-methoxybenzoyl)amino]-4-methylbenzoate
CID 100612781

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate?
The IUPAC name of ethyl 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate (CID 100748188) is ethyl 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate.
What is the SMILES notation for ethyl 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate?
The canonical SMILES for ethyl 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate is CCOC(=O)c1ccc(C)c(NC(=S)NCc2ccc(OC)c(OCC)c2)c1.
What is the InChIKey of ethyl 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate?
The InChIKey is YUJUMVPYSQHPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-5-26-19-11-15(8-10-18(19)25-4)13-22-21(28)23-17-12-16(9-7-14(17)3)20(24)27-6-2/h7-12H,5-6,13H2,1-4H3,(H2,22,23,28).
What are the key properties of ethyl 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate?
ethyl 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate has a molecular weight of 402.52 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate is sourced from PubChem (CID 100748188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).