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

C20H20N4O3S — CID 100758617

IUPACmethyl 2-methyl-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NCc2nc(-c3cccc(C)c3)no2)c1C
InChIInChI=1S/C20H20N4O3S/c1-12-6-4-7-14(10-12)18-23-17(27-24-18)11-21-20(28)22-16-9-5-8-15(13(16)2)19(25)26-3/h4-10H,11H2,1-3H3,(H2,21,22,28)
InChIKeyXBYVLOBTNWFUEN-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.63
Rot. Bonds5

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

methyl 2-methyl-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate (PubChem CID 100758617) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is methyl 2-methyl-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate
PubChem CID100758617
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Namemethyl 2-methyl-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NCc2nc(-c3cccc(C)c3)no2)c1C
InChIInChI=1S/C20H20N4O3S/c1-12-6-4-7-14(10-12)18-23-17(27-24-18)11-21-20(28)22-16-9-5-8-15(13(16)2)19(25)26-3/h4-10H,11H2,1-3H3,(H2,21,22,28)
InChIKeyXBYVLOBTNWFUEN-UHFFFAOYSA-N
XLogP3.63
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.63
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

methyl 2-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate
CID 100761274
2-methyl-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzamide
CID 60537513
1-(6-methoxy-3-pyridinyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100758776
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 6459027
methyl 5-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-2-chlorobenzoate
CID 100761000
methyl 2-chloro-5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate
CID 100759141
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100758708
1-(4-bromo-3-chlorophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100758627
methyl 4-chloro-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate
CID 100759147
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,4-dimethylphenyl)thiourea
CID 100762578
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-dimethylphenyl)thiourea
CID 100760783
1-(3-methylphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 6461873

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate?
The IUPAC name of methyl 2-methyl-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate (CID 100758617) is methyl 2-methyl-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate.
What is the SMILES notation for methyl 2-methyl-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate?
The canonical SMILES for methyl 2-methyl-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)NCc2nc(-c3cccc(C)c3)no2)c1C.
What is the InChIKey of methyl 2-methyl-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate?
The InChIKey is XBYVLOBTNWFUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-12-6-4-7-14(10-12)18-23-17(27-24-18)11-21-20(28)22-16-9-5-8-15(13(16)2)19(25)26-3/h4-10H,11H2,1-3H3,(H2,21,22,28).
What are the key properties of methyl 2-methyl-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate?
methyl 2-methyl-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate has a molecular weight of 396.47 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate is sourced from PubChem (CID 100758617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).