3-(anilinomethyl)-5-phenyl-1,3,4-oxadiazole-2-thione

C15H13N3OS — CID 816363

IUPAC3-(anilinomethyl)-5-phenyl-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2ccccc2)nn1CNc1ccccc1
InChIInChI=1S/C15H13N3OS/c20-15-18(11-16-13-9-5-2-6-10-13)17-14(19-15)12-7-3-1-4-8-12/h1-10,16H,11H2
InChIKeyBPTWAJOPJFCROM-UHFFFAOYSA-N
MW283.36 g/mol
LogP3.94
Rot. Bonds4

About 3-(anilinomethyl)-5-phenyl-1,3,4-oxadiazole-2-thione

3-(anilinomethyl)-5-phenyl-1,3,4-oxadiazole-2-thione (PubChem CID 816363) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 3-(anilinomethyl)-5-phenyl-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-(anilinomethyl)-5-phenyl-1,3,4-oxadiazole-2-thione
PubChem CID816363
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name3-(anilinomethyl)-5-phenyl-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2ccccc2)nn1CNc1ccccc1
InChIInChI=1S/C15H13N3OS/c20-15-18(11-16-13-9-5-2-6-10-13)17-14(19-15)12-7-3-1-4-8-12/h1-10,16H,11H2
InChIKeyBPTWAJOPJFCROM-UHFFFAOYSA-N
XLogP3.94
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 53.94
H-Bond Donors ≤ 51
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-(anilinomethyl)-5-phenyl-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-(anilinomethyl)-5-phenyl-1,3,4-oxadiazole-2-thione (CID 816363) is 3-(anilinomethyl)-5-phenyl-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-(anilinomethyl)-5-phenyl-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-(anilinomethyl)-5-phenyl-1,3,4-oxadiazole-2-thione is S=c1oc(-c2ccccc2)nn1CNc1ccccc1.
What is the InChIKey of 3-(anilinomethyl)-5-phenyl-1,3,4-oxadiazole-2-thione?
The InChIKey is BPTWAJOPJFCROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c20-15-18(11-16-13-9-5-2-6-10-13)17-14(19-15)12-7-3-1-4-8-12/h1-10,16H,11H2.
What are the key properties of 3-(anilinomethyl)-5-phenyl-1,3,4-oxadiazole-2-thione?
3-(anilinomethyl)-5-phenyl-1,3,4-oxadiazole-2-thione has a molecular weight of 283.36 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(anilinomethyl)-5-phenyl-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 816363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).