3-methyl-5-phenyl-1,3,4-oxadiazole-2-thione

C9H8N2OS — CID 15039180

IUPAC3-methyl-5-phenyl-1,3,4-oxadiazole-2-thione
SMILESCn1nc(-c2ccccc2)oc1=S
InChIInChI=1S/C9H8N2OS/c1-11-9(13)12-8(10-11)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyIHYKGPXSEWWQBW-UHFFFAOYSA-N
MW192.24 g/mol
LogP2.41
Rot. Bonds1

About 3-methyl-5-phenyl-1,3,4-oxadiazole-2-thione

3-methyl-5-phenyl-1,3,4-oxadiazole-2-thione (PubChem CID 15039180) has the molecular formula C9H8N2OS and a molecular weight of 192.24 g/mol. Its IUPAC name is 3-methyl-5-phenyl-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-methyl-5-phenyl-1,3,4-oxadiazole-2-thione
PubChem CID15039180
Molecular FormulaC9H8N2OS
Molecular Weight192.24 g/mol
Exact Mass192.04
IUPAC Name3-methyl-5-phenyl-1,3,4-oxadiazole-2-thione
SMILESCn1nc(-c2ccccc2)oc1=S
InChIInChI=1S/C9H8N2OS/c1-11-9(13)12-8(10-11)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyIHYKGPXSEWWQBW-UHFFFAOYSA-N
XLogP2.41
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-methyl-5-phenyl-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-methyl-5-phenyl-1,3,4-oxadiazole-2-thione (CID 15039180) is 3-methyl-5-phenyl-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-methyl-5-phenyl-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-methyl-5-phenyl-1,3,4-oxadiazole-2-thione is Cn1nc(-c2ccccc2)oc1=S.
What is the InChIKey of 3-methyl-5-phenyl-1,3,4-oxadiazole-2-thione?
The InChIKey is IHYKGPXSEWWQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS/c1-11-9(13)12-8(10-11)7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of 3-methyl-5-phenyl-1,3,4-oxadiazole-2-thione?
3-methyl-5-phenyl-1,3,4-oxadiazole-2-thione has a molecular weight of 192.24 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-phenyl-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 15039180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).