3-[(N-methylanilino)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione

C16H15N3OS — CID 700167

IUPAC3-[(N-methylanilino)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
SMILESCN(Cn1nc(-c2ccccc2)oc1=S)c1ccccc1
InChIInChI=1S/C16H15N3OS/c1-18(14-10-6-3-7-11-14)12-19-16(21)20-15(17-19)13-8-4-2-5-9-13/h2-11H,12H2,1H3
InChIKeyNINLCYGPOWTANO-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.97
Rot. Bonds4

About 3-[(N-methylanilino)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione

3-[(N-methylanilino)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione (PubChem CID 700167) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[(N-methylanilino)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[(N-methylanilino)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
PubChem CID700167
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name3-[(N-methylanilino)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
SMILESCN(Cn1nc(-c2ccccc2)oc1=S)c1ccccc1
InChIInChI=1S/C16H15N3OS/c1-18(14-10-6-3-7-11-14)12-19-16(21)20-15(17-19)13-8-4-2-5-9-13/h2-11H,12H2,1H3
InChIKeyNINLCYGPOWTANO-UHFFFAOYSA-N
XLogP3.97
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.97
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 3-[(N-methylanilino)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[(N-methylanilino)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione (CID 700167) is 3-[(N-methylanilino)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[(N-methylanilino)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[(N-methylanilino)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione is CN(Cn1nc(-c2ccccc2)oc1=S)c1ccccc1.
What is the InChIKey of 3-[(N-methylanilino)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione?
The InChIKey is NINLCYGPOWTANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-18(14-10-6-3-7-11-14)12-19-16(21)20-15(17-19)13-8-4-2-5-9-13/h2-11H,12H2,1H3.
What are the key properties of 3-[(N-methylanilino)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione?
3-[(N-methylanilino)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione has a molecular weight of 297.38 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N-methylanilino)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 700167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).