ethyl 4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate

C20H19ClN4O3S — CID 100759940

IUPACethyl 4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCc2nc(-c3ccc(Cl)cc3)no2)c(C)c1
InChIInChI=1S/C20H19ClN4O3S/c1-3-27-19(26)14-6-9-16(12(2)10-14)23-20(29)22-11-17-24-18(25-28-17)13-4-7-15(21)8-5-13/h4-10H,3,11H2,1-2H3,(H2,22,23,29)
InChIKeyPQTKMZLJTWLIQC-UHFFFAOYSA-N
MW430.92 g/mol
LogP4.36
Rot. Bonds6

About ethyl 4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate

ethyl 4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate (PubChem CID 100759940) has the molecular formula C20H19ClN4O3S and a molecular weight of 430.92 g/mol. Its IUPAC name is ethyl 4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate
PubChem CID100759940
Molecular FormulaC20H19ClN4O3S
Molecular Weight430.92 g/mol
Exact Mass430.09
IUPAC Nameethyl 4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCc2nc(-c3ccc(Cl)cc3)no2)c(C)c1
InChIInChI=1S/C20H19ClN4O3S/c1-3-27-19(26)14-6-9-16(12(2)10-14)23-20(29)22-11-17-24-18(25-28-17)13-4-7-15(21)8-5-13/h4-10H,3,11H2,1-2H3,(H2,22,23,29)
InChIKeyPQTKMZLJTWLIQC-UHFFFAOYSA-N
XLogP4.36
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.92
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate
CID 100762427
ethyl 4-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate
CID 100758330
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-dimethylphenyl)thiourea
CID 100759721
methyl 4-chloro-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate
CID 100759147
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-ethoxyphenyl)thiourea
CID 100759766
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,4-dimethylphenyl)thiourea
CID 100762578
1-(4-chlorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100761962
methyl 2-chloro-5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate
CID 100759141
ethyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]-3-methylbenzoate
CID 100591277
ethyl 3-methyl-4-(pyridin-3-ylmethylcarbamothioylamino)benzoate
CID 100595852
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)acetamide
CID 2997200
N-[4-chloro-2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]acetamide
CID 60603137

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate?
The IUPAC name of ethyl 4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate (CID 100759940) is ethyl 4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate.
What is the SMILES notation for ethyl 4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate?
The canonical SMILES for ethyl 4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate is CCOC(=O)c1ccc(NC(=S)NCc2nc(-c3ccc(Cl)cc3)no2)c(C)c1.
What is the InChIKey of ethyl 4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate?
The InChIKey is PQTKMZLJTWLIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3S/c1-3-27-19(26)14-6-9-16(12(2)10-14)23-20(29)22-11-17-24-18(25-28-17)13-4-7-15(21)8-5-13/h4-10H,3,11H2,1-2H3,(H2,22,23,29).
What are the key properties of ethyl 4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate?
ethyl 4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate has a molecular weight of 430.92 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate is sourced from PubChem (CID 100759940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).