1-(3,4-dimethoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thiourea

C18H18N4O3S — CID 100758207

IUPAC1-(3,4-dimethoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thiourea
SMILESCOc1ccc(NC(=S)NCc2nc(-c3ccccc3)no2)cc1OC
InChIInChI=1S/C18H18N4O3S/c1-23-14-9-8-13(10-15(14)24-2)20-18(26)19-11-16-21-17(22-25-16)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H2,19,20,26)
InChIKeyCKZQZZROOQOQPG-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.24
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thiourea

1-(3,4-dimethoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thiourea (PubChem CID 100758207) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thiourea
PubChem CID100758207
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thiourea
SMILESCOc1ccc(NC(=S)NCc2nc(-c3ccccc3)no2)cc1OC
InChIInChI=1S/C18H18N4O3S/c1-23-14-9-8-13(10-15(14)24-2)20-18(26)19-11-16-21-17(22-25-16)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H2,19,20,26)
InChIKeyCKZQZZROOQOQPG-UHFFFAOYSA-N
XLogP3.24
TPSA81.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.24
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-(3-methoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thiourea
CID 100758186
1-(3-chloro-4-methoxyphenyl)-3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100762709
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-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,4-dimethylphenyl)thiourea
CID 100760795
1-(3-chloro-4-fluorophenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100760201
1-(6-methoxy-3-pyridinyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100758776
1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100760320
1-(3-chloro-4-fluorophenyl)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100760541
1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100760335
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

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thiourea (CID 100758207) is 1-(3,4-dimethoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thiourea is COc1ccc(NC(=S)NCc2nc(-c3ccccc3)no2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thiourea?
The InChIKey is CKZQZZROOQOQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-23-14-9-8-13(10-15(14)24-2)20-18(26)19-11-16-21-17(22-25-16)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H2,19,20,26).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thiourea?
1-(3,4-dimethoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thiourea has a molecular weight of 370.43 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]thiourea is sourced from PubChem (CID 100758207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).