5-bromoindole-1-carbodithioate

C9H5BrNS2- — CID 146169025

IUPAC5-bromoindole-1-carbodithioate
SMILESS=C([S-])n1ccc2cc(Br)ccc21
InChIInChI=1S/C9H6BrNS2/c10-7-1-2-8-6(5-7)3-4-11(8)9(12)13/h1-5H,(H,12,13)/p-1
InChIKeyJLCAJEDNAWJGGE-UHFFFAOYSA-M
MW271.18 g/mol
LogP3.08
Rot. Bonds

About 5-bromoindole-1-carbodithioate

5-bromoindole-1-carbodithioate (PubChem CID 146169025) has the molecular formula C9H5BrNS2- and a molecular weight of 271.18 g/mol. Its IUPAC name is 5-bromoindole-1-carbodithioate.

Molecular Properties

Compound Name5-bromoindole-1-carbodithioate
PubChem CID146169025
Molecular FormulaC9H5BrNS2-
Molecular Weight271.18 g/mol
Exact Mass269.91
IUPAC Name5-bromoindole-1-carbodithioate
SMILESS=C([S-])n1ccc2cc(Br)ccc21
InChIInChI=1S/C9H6BrNS2/c10-7-1-2-8-6(5-7)3-4-11(8)9(12)13/h1-5H,(H,12,13)/p-1
InChIKeyJLCAJEDNAWJGGE-UHFFFAOYSA-M
XLogP3.08
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.18
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze 5-bromoindole-1-carbodithioate with MolForge

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

Launch Full Analysis

Related Compounds

5-bromoindole-1-carbodithioic acid
CID 134817676
tert-butyl 5-bromoindole-1-carboxylate
CID 76974567
[1-(5-bromoindole-1-carbothioyl)sulfanyl-2-methyl-1-oxopropan-2-yl] acetate
CID 146297923
acetaldehyde;5-bromo-N'-methylindole-1-carbohydrazide;ethane
CID 144633535
5-bromo-1-(trideuteriomethyl)indole
CID 155291943
2-(5-bromoindol-1-yl)propanoic acid
CID 60756311
1-(5-bromoindol-1-yl)-N,N-dimethylethanamine
CID 170693260
N-[(5-bromoindol-1-yl)methyl]acetamide
CID 173119259
5-(5-bromoindol-1-yl)pentanoic acid
CID 43152065
2-(5-bromoindol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone
CID 62024127
(4-bromophenyl)-(5-methylsulfonylindol-1-yl)methanone
CID 139760348
2,6-dibromonaphthalene
CID 640591

Frequently Asked Questions

What is the IUPAC name of 5-bromoindole-1-carbodithioate?
The IUPAC name of 5-bromoindole-1-carbodithioate (CID 146169025) is 5-bromoindole-1-carbodithioate.
What is the SMILES notation for 5-bromoindole-1-carbodithioate?
The canonical SMILES for 5-bromoindole-1-carbodithioate is S=C([S-])n1ccc2cc(Br)ccc21.
What is the InChIKey of 5-bromoindole-1-carbodithioate?
The InChIKey is JLCAJEDNAWJGGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6BrNS2/c10-7-1-2-8-6(5-7)3-4-11(8)9(12)13/h1-5H,(H,12,13)/p-1.
What are the key properties of 5-bromoindole-1-carbodithioate?
5-bromoindole-1-carbodithioate has a molecular weight of 271.18 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromoindole-1-carbodithioate is sourced from PubChem (CID 146169025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).