ethyl 4-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate

C20H20N4O3S — CID 100758330

IUPACethyl 4-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=S)NCc2nc(-c3ccccc3)no2)c1
InChIInChI=1S/C20H20N4O3S/c1-3-26-19(25)15-10-9-13(2)16(11-15)22-20(28)21-12-17-23-18(24-27-17)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H2,21,22,28)
InChIKeyAOZRMYPWIIHOHP-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.71
Rot. Bonds6

About ethyl 4-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate

ethyl 4-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate (PubChem CID 100758330) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is ethyl 4-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate
PubChem CID100758330
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Nameethyl 4-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=S)NCc2nc(-c3ccccc3)no2)c1
InChIInChI=1S/C20H20N4O3S/c1-3-26-19(25)15-10-9-13(2)16(11-15)22-20(28)21-12-17-23-18(24-27-17)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H2,21,22,28)
InChIKeyAOZRMYPWIIHOHP-UHFFFAOYSA-N
XLogP3.71
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate
CID 100759940
ethyl 4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate
CID 100762427
ethyl 4-methyl-3-(2-phenylethylcarbamothioylamino)benzoate
CID 100583809
methyl 4-chloro-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate
CID 100759147
ethyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate
CID 100634499
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 9319558
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-dimethylphenyl)thiourea
CID 100759721
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-dimethylphenyl)thiourea
CID 100760783
methyl 2-methyl-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate
CID 100758617
2,4,5-trimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 100711700
1-(3-methoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thiourea
CID 100758186
ethyl 4-methyl-3-(4-phenylbutan-2-ylcarbamothioylamino)benzoate
CID 133215847

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate?
The IUPAC name of ethyl 4-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate (CID 100758330) is ethyl 4-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate is CCOC(=O)c1ccc(C)c(NC(=S)NCc2nc(-c3ccccc3)no2)c1.
What is the InChIKey of ethyl 4-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate?
The InChIKey is AOZRMYPWIIHOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-3-26-19(25)15-10-9-13(2)16(11-15)22-20(28)21-12-17-23-18(24-27-17)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H2,21,22,28).
What are the key properties of ethyl 4-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate?
ethyl 4-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate has a molecular weight of 396.47 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate is sourced from PubChem (CID 100758330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).