1-(2-ethoxyphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea

C16H16N4O2S2 — CID 100761182

IUPAC1-(2-ethoxyphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea
SMILESCCOc1ccccc1NC(=S)NCc1nc(-c2cccs2)no1
InChIInChI=1S/C16H16N4O2S2/c1-2-21-12-7-4-3-6-11(12)18-16(23)17-10-14-19-15(20-22-14)13-8-5-9-24-13/h3-9H,2,10H2,1H3,(H2,17,18,23)
InChIKeyJZVLWQTZHDRGLD-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.68
Rot. Bonds6

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

1-(2-ethoxyphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea (PubChem CID 100761182) has the molecular formula C16H16N4O2S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea
PubChem CID100761182
Molecular FormulaC16H16N4O2S2
Molecular Weight360.46 g/mol
Exact Mass360.07
IUPAC Name1-(2-ethoxyphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea
SMILESCCOc1ccccc1NC(=S)NCc1nc(-c2cccs2)no1
InChIInChI=1S/C16H16N4O2S2/c1-2-21-12-7-4-3-6-11(12)18-16(23)17-10-14-19-15(20-22-14)13-8-5-9-24-13/h3-9H,2,10H2,1H3,(H2,17,18,23)
InChIKeyJZVLWQTZHDRGLD-UHFFFAOYSA-N
XLogP3.68
TPSA72.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.68
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-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-ethoxyphenyl)thiourea
CID 100759766
1-(3,5-dimethylphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea
CID 95161788
methyl 2-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate
CID 100761274
1-(4-bromophenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea
CID 100761175
N-[2-(4-ethoxyphenoxy)phenyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 24503205
2-ethoxy-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]naphthalene-1-carboxamide
CID 90563722
2-(2-methylphenoxy)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 132652415
1-(2,4-dimethoxyphenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100761998
1-[(3,5-dimethylphenyl)methyl]-3-(2-ethoxyphenyl)thiourea
CID 3837590
N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2-(2,3,5-trimethylphenoxy)acetamide
CID 92801395
1-(2-ethoxyphenyl)-3-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 42797836
1-(2-ethoxyphenyl)-3-[(1-ethylpyrazol-3-yl)methyl]thiourea
CID 19571887

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea?
The IUPAC name of 1-(2-ethoxyphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea (CID 100761182) is 1-(2-ethoxyphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea is CCOc1ccccc1NC(=S)NCc1nc(-c2cccs2)no1.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea?
The InChIKey is JZVLWQTZHDRGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S2/c1-2-21-12-7-4-3-6-11(12)18-16(23)17-10-14-19-15(20-22-14)13-8-5-9-24-13/h3-9H,2,10H2,1H3,(H2,17,18,23).
What are the key properties of 1-(2-ethoxyphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea?
1-(2-ethoxyphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea has a molecular weight of 360.46 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea is sourced from PubChem (CID 100761182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).