1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea

C20H20N4O2S — CID 100758708

IUPAC1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1ccc(NC(=S)NCc2nc(-c3cccc(C)c3)no2)cc1
InChIInChI=1S/C20H20N4O2S/c1-3-11-25-17-9-7-16(8-10-17)22-20(27)21-13-18-23-19(24-26-18)15-6-4-5-14(2)12-15/h3-10,12H,1,11,13H2,2H3,(H2,21,22,27)
InChIKeyGTBHCOWZXWNRNU-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.10
Rot. Bonds7

About 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea

1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea (PubChem CID 100758708) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea
PubChem CID100758708
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1ccc(NC(=S)NCc2nc(-c3cccc(C)c3)no2)cc1
InChIInChI=1S/C20H20N4O2S/c1-3-11-25-17-9-7-16(8-10-17)22-20(27)21-13-18-23-19(24-26-18)15-6-4-5-14(2)12-15/h3-10,12H,1,11,13H2,2H3,(H2,21,22,27)
InChIKeyGTBHCOWZXWNRNU-UHFFFAOYSA-N
XLogP4.10
TPSA72.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100760335
1-(6-methoxy-3-pyridinyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100758776
1-(4-ethoxyphenyl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100758860
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100758586
1-(4-bromo-3-chlorophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100758627
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-prop-2-enoxyphenyl)piperidine-4-carboxamide
CID 38140368
1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100760320
methyl 2-methyl-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate
CID 100758617
1-(4-bromo-3-methylphenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100760177
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,4-dimethylphenyl)thiourea
CID 100760795
2-(4-ethoxyphenyl)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 110322807
1-(4-chlorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100761962

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea?
The IUPAC name of 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea (CID 100758708) is 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea.
What is the SMILES notation for 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea?
The canonical SMILES for 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea is C=CCOc1ccc(NC(=S)NCc2nc(-c3cccc(C)c3)no2)cc1.
What is the InChIKey of 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea?
The InChIKey is GTBHCOWZXWNRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-3-11-25-17-9-7-16(8-10-17)22-20(27)21-13-18-23-19(24-26-18)15-6-4-5-14(2)12-15/h3-10,12H,1,11,13H2,2H3,(H2,21,22,27).
What are the key properties of 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea?
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea has a molecular weight of 380.47 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea is sourced from PubChem (CID 100758708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).