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

C20H22N4O3S — CID 100760320

IUPAC1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea
SMILESCOc1cccc(-c2noc(CNC(=S)Nc3ccc(OC(C)C)cc3)n2)c1
InChIInChI=1S/C20H22N4O3S/c1-13(2)26-16-9-7-15(8-10-16)22-20(28)21-12-18-23-19(24-27-18)14-5-4-6-17(11-14)25-3/h4-11,13H,12H2,1-3H3,(H2,21,22,28)
InChIKeyIAUFRPCLJVYIGT-UHFFFAOYSA-N
MW398.49 g/mol
LogP4.02
Rot. Bonds7

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

1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea (PubChem CID 100760320) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea.

Molecular Properties

Compound Name1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea
PubChem CID100760320
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea
SMILESCOc1cccc(-c2noc(CNC(=S)Nc3ccc(OC(C)C)cc3)n2)c1
InChIInChI=1S/C20H22N4O3S/c1-13(2)26-16-9-7-15(8-10-16)22-20(28)21-12-18-23-19(24-27-18)14-5-4-6-17(11-14)25-3/h4-11,13H,12H2,1-3H3,(H2,21,22,28)
InChIKeyIAUFRPCLJVYIGT-UHFFFAOYSA-N
XLogP4.02
TPSA81.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 54.02
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

1-(4-bromo-3-methylphenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100760177
1-(3-methoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thiourea
CID 100758186
1-(3-chloro-4-fluorophenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100760201
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)thiourea
CID 100760836
1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100760335
1-(2,4-difluorophenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100760207
1-(3,4-dimethoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thiourea
CID 100758207
1-(3-methoxyphenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 100746710
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100758708
1-(6-methoxy-3-pyridinyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100758776
1-(3-chloro-4-methoxyphenyl)-3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100762709
1-(3-chloro-4-fluorophenyl)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100760541

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea?
The IUPAC name of 1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea (CID 100760320) is 1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea.
What is the SMILES notation for 1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea?
The canonical SMILES for 1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea is COc1cccc(-c2noc(CNC(=S)Nc3ccc(OC(C)C)cc3)n2)c1.
What is the InChIKey of 1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea?
The InChIKey is IAUFRPCLJVYIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-13(2)26-16-9-7-15(8-10-16)22-20(28)21-12-18-23-19(24-27-18)14-5-4-6-17(11-14)25-3/h4-11,13H,12H2,1-3H3,(H2,21,22,28).
What are the key properties of 1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea?
1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea has a molecular weight of 398.49 g/mol, XLogP of 4.02, 7 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-(4-propan-2-yloxyphenyl)thiourea is sourced from PubChem (CID 100760320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).