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

C22H24N4O4S — CID 100762427

IUPACethyl 4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCc2nc(-c3ccc(OCC)cc3)no2)c(C)c1
InChIInChI=1S/C22H24N4O4S/c1-4-28-17-9-6-15(7-10-17)20-25-19(30-26-20)13-23-22(31)24-18-11-8-16(12-14(18)3)21(27)29-5-2/h6-12H,4-5,13H2,1-3H3,(H2,23,24,31)
InChIKeyAFDIQGYZCGIMFP-UHFFFAOYSA-N
MW440.53 g/mol
LogP4.11
Rot. Bonds8

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

ethyl 4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate (PubChem CID 100762427) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is ethyl 4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate
PubChem CID100762427
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Nameethyl 4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCc2nc(-c3ccc(OCC)cc3)no2)c(C)c1
InChIInChI=1S/C22H24N4O4S/c1-4-28-17-9-6-15(7-10-17)20-25-19(30-26-20)13-23-22(31)24-18-11-8-16(12-14(18)3)21(27)29-5-2/h6-12H,4-5,13H2,1-3H3,(H2,23,24,31)
InChIKeyAFDIQGYZCGIMFP-UHFFFAOYSA-N
XLogP4.11
TPSA98.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate
CID 100759940
ethyl 4-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate
CID 100758330
1-(2,4-dimethoxyphenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100761998
1-(4-ethoxyphenyl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100758860
1-(4-chlorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100761962
1-(3,4-difluorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100762383
methyl 4-chloro-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate
CID 100759147
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100762349
N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropanamide
CID 56923225
ethyl 4-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-3-methylbenzoate
CID 100591857
N-cyclopropyl-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methylbenzamide
CID 60537287
ethyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]-3-methylbenzoate
CID 100591277

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate?
The IUPAC name of ethyl 4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate (CID 100762427) is ethyl 4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate.
What is the SMILES notation for ethyl 4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate?
The canonical SMILES for ethyl 4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate is CCOC(=O)c1ccc(NC(=S)NCc2nc(-c3ccc(OCC)cc3)no2)c(C)c1.
What is the InChIKey of ethyl 4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate?
The InChIKey is AFDIQGYZCGIMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-4-28-17-9-6-15(7-10-17)20-25-19(30-26-20)13-23-22(31)24-18-11-8-16(12-14(18)3)21(27)29-5-2/h6-12H,4-5,13H2,1-3H3,(H2,23,24,31).
What are the key properties of ethyl 4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate?
ethyl 4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate has a molecular weight of 440.53 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate is sourced from PubChem (CID 100762427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).