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

C20H20N4O3S — CID 100760335

IUPAC1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)NCc2nc(-c3cccc(OC)c3)no2)c1
InChIInChI=1S/C20H20N4O3S/c1-3-10-26-17-9-5-7-15(12-17)22-20(28)21-13-18-23-19(24-27-18)14-6-4-8-16(11-14)25-2/h3-9,11-12H,1,10,13H2,2H3,(H2,21,22,28)
InChIKeyYTBRCPKILUFKAD-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.80
Rot. Bonds8

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

1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-prop-2-enoxyphenyl)thiourea (PubChem CID 100760335) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-prop-2-enoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-prop-2-enoxyphenyl)thiourea
PubChem CID100760335
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)NCc2nc(-c3cccc(OC)c3)no2)c1
InChIInChI=1S/C20H20N4O3S/c1-3-10-26-17-9-5-7-15(12-17)22-20(28)21-13-18-23-19(24-27-18)14-6-4-8-16(11-14)25-2/h3-9,11-12H,1,10,13H2,2H3,(H2,21,22,28)
InChIKeyYTBRCPKILUFKAD-UHFFFAOYSA-N
XLogP3.80
TPSA81.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thiourea
CID 100758186
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)thiourea
CID 100760836
1-(4-bromo-3-methylphenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100760177
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100758708
1-(3-chloro-4-fluorophenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100760201
1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100760320
1-(3-methoxyphenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 100746710
1-(2,4-difluorophenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100760207
1-(3-methoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 6463833
1-(3,4-dimethoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thiourea
CID 100758207
1-(6-methoxy-3-pyridinyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100758776
1-(3-prop-2-enoxyphenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 100596497

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The IUPAC name of 1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-prop-2-enoxyphenyl)thiourea (CID 100760335) is 1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-prop-2-enoxyphenyl)thiourea.
What is the SMILES notation for 1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The canonical SMILES for 1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-prop-2-enoxyphenyl)thiourea is C=CCOc1cccc(NC(=S)NCc2nc(-c3cccc(OC)c3)no2)c1.
What is the InChIKey of 1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The InChIKey is YTBRCPKILUFKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-3-10-26-17-9-5-7-15(12-17)22-20(28)21-13-18-23-19(24-27-18)14-6-4-8-16(11-14)25-2/h3-9,11-12H,1,10,13H2,2H3,(H2,21,22,28).
What are the key properties of 1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-prop-2-enoxyphenyl)thiourea?
1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-prop-2-enoxyphenyl)thiourea has a molecular weight of 396.47 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-prop-2-enoxyphenyl)thiourea is sourced from PubChem (CID 100760335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).