5-(1-benzylindol-3-yl)-3H-1,3,4-oxadiazole-2-thione

C17H13N3OS — CID 86002436

IUPAC5-(1-benzylindol-3-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2cn(Cc3ccccc3)c3ccccc23)o1
InChIInChI=1S/C17H13N3OS/c22-17-19-18-16(21-17)14-11-20(10-12-6-2-1-3-7-12)15-9-5-4-8-13(14)15/h1-9,11H,10H2,(H,19,22)
InChIKeyOVEKYLPQFXPSBN-UHFFFAOYSA-N
MW307.38 g/mol
LogP4.40
Rot. Bonds3

About 5-(1-benzylindol-3-yl)-3H-1,3,4-oxadiazole-2-thione

5-(1-benzylindol-3-yl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 86002436) has the molecular formula C17H13N3OS and a molecular weight of 307.38 g/mol. Its IUPAC name is 5-(1-benzylindol-3-yl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(1-benzylindol-3-yl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID86002436
Molecular FormulaC17H13N3OS
Molecular Weight307.38 g/mol
Exact Mass307.08
IUPAC Name5-(1-benzylindol-3-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2cn(Cc3ccccc3)c3ccccc23)o1
InChIInChI=1S/C17H13N3OS/c22-17-19-18-16(21-17)14-11-20(10-12-6-2-1-3-7-12)15-9-5-4-8-13(14)15/h1-9,11H,10H2,(H,19,22)
InChIKeyOVEKYLPQFXPSBN-UHFFFAOYSA-N
XLogP4.40
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 54.40
H-Bond Donors ≤ 51
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 5-(1-benzylindol-3-yl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(1-benzylindol-3-yl)-3H-1,3,4-oxadiazole-2-thione (CID 86002436) is 5-(1-benzylindol-3-yl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(1-benzylindol-3-yl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(1-benzylindol-3-yl)-3H-1,3,4-oxadiazole-2-thione is S=c1[nH]nc(-c2cn(Cc3ccccc3)c3ccccc23)o1.
What is the InChIKey of 5-(1-benzylindol-3-yl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is OVEKYLPQFXPSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS/c22-17-19-18-16(21-17)14-11-20(10-12-6-2-1-3-7-12)15-9-5-4-8-13(14)15/h1-9,11H,10H2,(H,19,22).
What are the key properties of 5-(1-benzylindol-3-yl)-3H-1,3,4-oxadiazole-2-thione?
5-(1-benzylindol-3-yl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 307.38 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzylindol-3-yl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 86002436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).