ethyl 3-[3-(2-methoxyphenyl)propylcarbamothioylamino]-4-methylbenzoate

C21H26N2O3S — CID 100675246

IUPACethyl 3-[3-(2-methoxyphenyl)propylcarbamothioylamino]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=S)NCCCc2ccccc2OC)c1
InChIInChI=1S/C21H26N2O3S/c1-4-26-20(24)17-12-11-15(2)18(14-17)23-21(27)22-13-7-9-16-8-5-6-10-19(16)25-3/h5-6,8,10-12,14H,4,7,9,13H2,1-3H3,(H2,22,23,27)
InChIKeyOAEKTTANQYSULG-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.10
Rot. Bonds8

About ethyl 3-[3-(2-methoxyphenyl)propylcarbamothioylamino]-4-methylbenzoate

ethyl 3-[3-(2-methoxyphenyl)propylcarbamothioylamino]-4-methylbenzoate (PubChem CID 100675246) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is ethyl 3-[3-(2-methoxyphenyl)propylcarbamothioylamino]-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[3-(2-methoxyphenyl)propylcarbamothioylamino]-4-methylbenzoate
PubChem CID100675246
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Nameethyl 3-[3-(2-methoxyphenyl)propylcarbamothioylamino]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=S)NCCCc2ccccc2OC)c1
InChIInChI=1S/C21H26N2O3S/c1-4-26-20(24)17-12-11-15(2)18(14-17)23-21(27)22-13-7-9-16-8-5-6-10-19(16)25-3/h5-6,8,10-12,14H,4,7,9,13H2,1-3H3,(H2,22,23,27)
InChIKeyOAEKTTANQYSULG-UHFFFAOYSA-N
XLogP4.10
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-methyl-3-(2-phenylethylcarbamothioylamino)benzoate
CID 100583809
ethyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]-3-methylbenzoate
CID 100591277
ethyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate
CID 100634499
N-ethyl-3-[3-(2-methoxyphenyl)propylcarbamoylamino]-4-methylbenzamide
CID 118762164
ethyl 3-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate
CID 100748188
ethyl 4-methyl-3-(4-phenylbutan-2-ylcarbamothioylamino)benzoate
CID 133215847
ethyl 4-(3-methoxypropylcarbamothioylamino)-3-methylbenzoate
CID 100584212
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 9290680
1-(2,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614857
ethyl 3-(tert-butylcarbamothioylamino)-4-methylbenzoate
CID 100582113
ethyl 3-[2-(4-methoxy-N-methylanilino)ethylcarbamothioylamino]-4-methylbenzoate
CID 100754580
ethyl 4-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate
CID 100591857

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(2-methoxyphenyl)propylcarbamothioylamino]-4-methylbenzoate?
The IUPAC name of ethyl 3-[3-(2-methoxyphenyl)propylcarbamothioylamino]-4-methylbenzoate (CID 100675246) is ethyl 3-[3-(2-methoxyphenyl)propylcarbamothioylamino]-4-methylbenzoate.
What is the SMILES notation for ethyl 3-[3-(2-methoxyphenyl)propylcarbamothioylamino]-4-methylbenzoate?
The canonical SMILES for ethyl 3-[3-(2-methoxyphenyl)propylcarbamothioylamino]-4-methylbenzoate is CCOC(=O)c1ccc(C)c(NC(=S)NCCCc2ccccc2OC)c1.
What is the InChIKey of ethyl 3-[3-(2-methoxyphenyl)propylcarbamothioylamino]-4-methylbenzoate?
The InChIKey is OAEKTTANQYSULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-4-26-20(24)17-12-11-15(2)18(14-17)23-21(27)22-13-7-9-16-8-5-6-10-19(16)25-3/h5-6,8,10-12,14H,4,7,9,13H2,1-3H3,(H2,22,23,27).
What are the key properties of ethyl 3-[3-(2-methoxyphenyl)propylcarbamothioylamino]-4-methylbenzoate?
ethyl 3-[3-(2-methoxyphenyl)propylcarbamothioylamino]-4-methylbenzoate has a molecular weight of 386.52 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(2-methoxyphenyl)propylcarbamothioylamino]-4-methylbenzoate is sourced from PubChem (CID 100675246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).