2-methylindole-3-thione

C9H7NS — CID 54486466

IUPAC2-methylindole-3-thione
SMILESCC1=Nc2ccccc2C1=S
InChIInChI=1S/C9H7NS/c1-6-9(11)7-4-2-3-5-8(7)10-6/h2-5H,1H3
InChIKeyQZVSPUKIOWGJCK-UHFFFAOYSA-N
MW161.23 g/mol
LogP2.51
Rot. Bonds

About 2-methylindole-3-thione

2-methylindole-3-thione (PubChem CID 54486466) has the molecular formula C9H7NS and a molecular weight of 161.23 g/mol. Its IUPAC name is 2-methylindole-3-thione.

Molecular Properties

Compound Name2-methylindole-3-thione
PubChem CID54486466
Molecular FormulaC9H7NS
Molecular Weight161.23 g/mol
Exact Mass161.03
IUPAC Name2-methylindole-3-thione
SMILESCC1=Nc2ccccc2C1=S
InChIInChI=1S/C9H7NS/c1-6-9(11)7-4-2-3-5-8(7)10-6/h2-5H,1H3
InChIKeyQZVSPUKIOWGJCK-UHFFFAOYSA-N
XLogP2.51
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylindole-3-thione?
The IUPAC name of 2-methylindole-3-thione (CID 54486466) is 2-methylindole-3-thione.
What is the SMILES notation for 2-methylindole-3-thione?
The canonical SMILES for 2-methylindole-3-thione is CC1=Nc2ccccc2C1=S.
What is the InChIKey of 2-methylindole-3-thione?
The InChIKey is QZVSPUKIOWGJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NS/c1-6-9(11)7-4-2-3-5-8(7)10-6/h2-5H,1H3.
What are the key properties of 2-methylindole-3-thione?
2-methylindole-3-thione has a molecular weight of 161.23 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylindole-3-thione is sourced from PubChem (CID 54486466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).