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

C11H9N3OS — CID 139220747

IUPAC5-(3-methyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESCc1c(-c2n[nH]c(=S)o2)[nH]c2ccccc12
InChIInChI=1S/C11H9N3OS/c1-6-7-4-2-3-5-8(7)12-9(6)10-13-14-11(16)15-10/h2-5,12H,1H3,(H,14,16)
InChIKeyGXAUFGQKKQBDKL-UHFFFAOYSA-N
MW231.28 g/mol
LogP3.19
Rot. Bonds1

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

5-(3-methyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 139220747) has the molecular formula C11H9N3OS and a molecular weight of 231.28 g/mol. Its IUPAC name is 5-(3-methyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(3-methyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID139220747
Molecular FormulaC11H9N3OS
Molecular Weight231.28 g/mol
Exact Mass231.05
IUPAC Name5-(3-methyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESCc1c(-c2n[nH]c(=S)o2)[nH]c2ccccc12
InChIInChI=1S/C11H9N3OS/c1-6-7-4-2-3-5-8(7)12-9(6)10-13-14-11(16)15-10/h2-5,12H,1H3,(H,14,16)
InChIKeyGXAUFGQKKQBDKL-UHFFFAOYSA-N
XLogP3.19
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(3-methyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione (CID 139220747) is 5-(3-methyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(3-methyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(3-methyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione is Cc1c(-c2n[nH]c(=S)o2)[nH]c2ccccc12.
What is the InChIKey of 5-(3-methyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is GXAUFGQKKQBDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3OS/c1-6-7-4-2-3-5-8(7)12-9(6)10-13-14-11(16)15-10/h2-5,12H,1H3,(H,14,16).
What are the key properties of 5-(3-methyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione?
5-(3-methyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 231.28 g/mol, XLogP of 3.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-1H-indol-2-yl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 139220747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).