3-methylindole-2-thione

C9H7NS — CID 22257834

IUPAC3-methylindole-2-thione
SMILESCC1=c2ccccc2=NC1=S
InChIInChI=1S/C9H7NS/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-5H,1H3
InChIKeySHLNUMYGGIIYJP-UHFFFAOYSA-N
MW161.23 g/mol
LogP0.82
Rot. Bonds

About 3-methylindole-2-thione

3-methylindole-2-thione (PubChem CID 22257834) has the molecular formula C9H7NS and a molecular weight of 161.23 g/mol. Its IUPAC name is 3-methylindole-2-thione.

Molecular Properties

Compound Name3-methylindole-2-thione
PubChem CID22257834
Molecular FormulaC9H7NS
Molecular Weight161.23 g/mol
Exact Mass161.03
IUPAC Name3-methylindole-2-thione
SMILESCC1=c2ccccc2=NC1=S
InChIInChI=1S/C9H7NS/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-5H,1H3
InChIKeySHLNUMYGGIIYJP-UHFFFAOYSA-N
XLogP0.82
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-methylindole-2-thione?
The IUPAC name of 3-methylindole-2-thione (CID 22257834) is 3-methylindole-2-thione.
What is the SMILES notation for 3-methylindole-2-thione?
The canonical SMILES for 3-methylindole-2-thione is CC1=c2ccccc2=NC1=S.
What is the InChIKey of 3-methylindole-2-thione?
The InChIKey is SHLNUMYGGIIYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NS/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-5H,1H3.
What are the key properties of 3-methylindole-2-thione?
3-methylindole-2-thione has a molecular weight of 161.23 g/mol, XLogP of 0.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylindole-2-thione is sourced from PubChem (CID 22257834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).