5-(4-prop-2-enoxyphenyl)-3H-1,3,4-oxadiazole-2-thione

C11H10N2O2S — CID 3100742

IUPAC5-(4-prop-2-enoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESC=CCOc1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C11H10N2O2S/c1-2-7-14-9-5-3-8(4-6-9)10-12-13-11(16)15-10/h2-6H,1,7H2,(H,13,16)
InChIKeyCKZKWXWCFHTIMB-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.96
Rot. Bonds4

About 5-(4-prop-2-enoxyphenyl)-3H-1,3,4-oxadiazole-2-thione

5-(4-prop-2-enoxyphenyl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 3100742) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 5-(4-prop-2-enoxyphenyl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(4-prop-2-enoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID3100742
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name5-(4-prop-2-enoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESC=CCOc1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C11H10N2O2S/c1-2-7-14-9-5-3-8(4-6-9)10-12-13-11(16)15-10/h2-6H,1,7H2,(H,13,16)
InChIKeyCKZKWXWCFHTIMB-UHFFFAOYSA-N
XLogP2.96
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_C(2)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-(4-prop-2-enoxyphenyl)-3H-1,3,4-oxadiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-Methoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 683639
4-Ethoxybenzaldehyde thiosemicarbazone
CID 9562988
Benzaldehyde, p-isopropoxy-, 3-thiosemicarbazone
CID 5331382
5-(4-Isopropoxyphenyl)-1,3,4-oxadiazol-2-ol
CID 137772851
5-(4-Ethoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 873479
5-(4-Methoxyphenyl)-1,3,4-oxadiazol-2(3H)-one
CID 583958
1,3,4-Oxadiazole-2-thiol, 5-(m-tolyloxymethyl)-
CID 2901686
4-(5-Mercapto-1,3,4-oxadiazol-2-yl)phenol
CID 739395
5-(2-Methoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 749967
5-(2-Ethoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 2235547
5-(4-Methoxybenzyl)-1,3,4-oxadiazole-2-thiol
CID 1133112
5-(3-Methoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 726011

Frequently Asked Questions

What is the IUPAC name of 5-(4-prop-2-enoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(4-prop-2-enoxyphenyl)-3H-1,3,4-oxadiazole-2-thione (CID 3100742) is 5-(4-prop-2-enoxyphenyl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(4-prop-2-enoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(4-prop-2-enoxyphenyl)-3H-1,3,4-oxadiazole-2-thione is C=CCOc1ccc(-c2n[nH]c(=S)o2)cc1.
What is the InChIKey of 5-(4-prop-2-enoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is CKZKWXWCFHTIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-2-7-14-9-5-3-8(4-6-9)10-12-13-11(16)15-10/h2-6H,1,7H2,(H,13,16).
What are the key properties of 5-(4-prop-2-enoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
5-(4-prop-2-enoxyphenyl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 234.28 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-prop-2-enoxyphenyl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 3100742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).