5-bromo-1-methyl-3H-indole-2-thione

C9H8BrNS — CID 2554517

IUPAC5-bromo-1-methyl-3H-indole-2-thione
SMILESCN1C(=S)Cc2cc(Br)ccc21
InChIInChI=1S/C9H8BrNS/c1-11-8-3-2-7(10)4-6(8)5-9(11)12/h2-4H,5H2,1H3
InChIKeyJNXVOHHCCLSGRL-UHFFFAOYSA-N
MW242.14 g/mol
LogP2.77
Rot. Bonds

About 5-bromo-1-methyl-3H-indole-2-thione

5-bromo-1-methyl-3H-indole-2-thione (PubChem CID 2554517) has the molecular formula C9H8BrNS and a molecular weight of 242.14 g/mol. Its IUPAC name is 5-bromo-1-methyl-3H-indole-2-thione.

Molecular Properties

Compound Name5-bromo-1-methyl-3H-indole-2-thione
PubChem CID2554517
Molecular FormulaC9H8BrNS
Molecular Weight242.14 g/mol
Exact Mass240.96
IUPAC Name5-bromo-1-methyl-3H-indole-2-thione
SMILESCN1C(=S)Cc2cc(Br)ccc21
InChIInChI=1S/C9H8BrNS/c1-11-8-3-2-7(10)4-6(8)5-9(11)12/h2-4H,5H2,1H3
InChIKeyJNXVOHHCCLSGRL-UHFFFAOYSA-N
XLogP2.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.14
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-bromo-1-methyl-3H-indole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-3H-indole-2-thione?
The IUPAC name of 5-bromo-1-methyl-3H-indole-2-thione (CID 2554517) is 5-bromo-1-methyl-3H-indole-2-thione.
What is the SMILES notation for 5-bromo-1-methyl-3H-indole-2-thione?
The canonical SMILES for 5-bromo-1-methyl-3H-indole-2-thione is CN1C(=S)Cc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1-methyl-3H-indole-2-thione?
The InChIKey is JNXVOHHCCLSGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNS/c1-11-8-3-2-7(10)4-6(8)5-9(11)12/h2-4H,5H2,1H3.
What are the key properties of 5-bromo-1-methyl-3H-indole-2-thione?
5-bromo-1-methyl-3H-indole-2-thione has a molecular weight of 242.14 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-3H-indole-2-thione is sourced from PubChem (CID 2554517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).