5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione

C13H14ClN3O2S — CID 740548

IUPAC5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2ccccc2Cl)nn1CN1CCOCC1
InChIInChI=1S/C13H14ClN3O2S/c14-11-4-2-1-3-10(11)12-15-17(13(20)19-12)9-16-5-7-18-8-6-16/h1-4H,5-9H2
InChIKeyOEONLYBSOHSITQ-UHFFFAOYSA-N
MW311.79 g/mol
LogP2.82
Rot. Bonds3

About 5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione

5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione (PubChem CID 740548) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
PubChem CID740548
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC Name5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2ccccc2Cl)nn1CN1CCOCC1
InChIInChI=1S/C13H14ClN3O2S/c14-11-4-2-1-3-10(11)12-15-17(13(20)19-12)9-16-5-7-18-8-6-16/h1-4H,5-9H2
InChIKeyOEONLYBSOHSITQ-UHFFFAOYSA-N
XLogP2.82
TPSA43.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione (CID 740548) is 5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione is S=c1oc(-c2ccccc2Cl)nn1CN1CCOCC1.
What is the InChIKey of 5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is OEONLYBSOHSITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c14-11-4-2-1-3-10(11)12-15-17(13(20)19-12)9-16-5-7-18-8-6-16/h1-4H,5-9H2.
What are the key properties of 5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione?
5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 311.79 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 740548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).