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

C13H16ClN3OS — CID 3104626

IUPAC5-(2-chlorophenyl)-3-(diethylaminomethyl)-1,3,4-oxadiazole-2-thione
SMILESCCN(CC)Cn1nc(-c2ccccc2Cl)oc1=S
InChIInChI=1S/C13H16ClN3OS/c1-3-16(4-2)9-17-13(19)18-12(15-17)10-7-5-6-8-11(10)14/h5-8H,3-4,9H2,1-2H3
InChIKeyKKMDNYKUHWXXID-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.83
Rot. Bonds5

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

5-(2-chlorophenyl)-3-(diethylaminomethyl)-1,3,4-oxadiazole-2-thione (PubChem CID 3104626) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-(diethylaminomethyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-(diethylaminomethyl)-1,3,4-oxadiazole-2-thione
PubChem CID3104626
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name5-(2-chlorophenyl)-3-(diethylaminomethyl)-1,3,4-oxadiazole-2-thione
SMILESCCN(CC)Cn1nc(-c2ccccc2Cl)oc1=S
InChIInChI=1S/C13H16ClN3OS/c1-3-16(4-2)9-17-13(19)18-12(15-17)10-7-5-6-8-11(10)14/h5-8H,3-4,9H2,1-2H3
InChIKeyKKMDNYKUHWXXID-UHFFFAOYSA-N
XLogP3.83
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(diethylaminomethyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2-chlorophenyl)-3-(diethylaminomethyl)-1,3,4-oxadiazole-2-thione (CID 3104626) is 5-(2-chlorophenyl)-3-(diethylaminomethyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2-chlorophenyl)-3-(diethylaminomethyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2-chlorophenyl)-3-(diethylaminomethyl)-1,3,4-oxadiazole-2-thione is CCN(CC)Cn1nc(-c2ccccc2Cl)oc1=S.
What is the InChIKey of 5-(2-chlorophenyl)-3-(diethylaminomethyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is KKMDNYKUHWXXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-3-16(4-2)9-17-13(19)18-12(15-17)10-7-5-6-8-11(10)14/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 5-(2-chlorophenyl)-3-(diethylaminomethyl)-1,3,4-oxadiazole-2-thione?
5-(2-chlorophenyl)-3-(diethylaminomethyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 297.81 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-3-(diethylaminomethyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 3104626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).