7-bromo-1H-indole-3-carbothioamide

C9H7BrN2S — CID 171775732

IUPAC7-bromo-1H-indole-3-carbothioamide
SMILESNC(=S)c1c[nH]c2c(Br)cccc12
InChIInChI=1S/C9H7BrN2S/c10-7-3-1-2-5-6(9(11)13)4-12-8(5)7/h1-4,12H,(H2,11,13)
InChIKeyASINCFJVALEYCF-UHFFFAOYSA-N
MW255.14 g/mol
LogP2.56
Rot. Bonds1

About 7-bromo-1H-indole-3-carbothioamide

7-bromo-1H-indole-3-carbothioamide (PubChem CID 171775732) has the molecular formula C9H7BrN2S and a molecular weight of 255.14 g/mol. Its IUPAC name is 7-bromo-1H-indole-3-carbothioamide.

Molecular Properties

Compound Name7-bromo-1H-indole-3-carbothioamide
PubChem CID171775732
Molecular FormulaC9H7BrN2S
Molecular Weight255.14 g/mol
Exact Mass253.95
IUPAC Name7-bromo-1H-indole-3-carbothioamide
SMILESNC(=S)c1c[nH]c2c(Br)cccc12
InChIInChI=1S/C9H7BrN2S/c10-7-3-1-2-5-6(9(11)13)4-12-8(5)7/h1-4,12H,(H2,11,13)
InChIKeyASINCFJVALEYCF-UHFFFAOYSA-N
XLogP2.56
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.14
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-bromo-1H-indole-3-carbothioamide 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 7-bromo-1H-indole-3-carbothioamide?
The IUPAC name of 7-bromo-1H-indole-3-carbothioamide (CID 171775732) is 7-bromo-1H-indole-3-carbothioamide.
What is the SMILES notation for 7-bromo-1H-indole-3-carbothioamide?
The canonical SMILES for 7-bromo-1H-indole-3-carbothioamide is NC(=S)c1c[nH]c2c(Br)cccc12.
What is the InChIKey of 7-bromo-1H-indole-3-carbothioamide?
The InChIKey is ASINCFJVALEYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2S/c10-7-3-1-2-5-6(9(11)13)4-12-8(5)7/h1-4,12H,(H2,11,13).
What are the key properties of 7-bromo-1H-indole-3-carbothioamide?
7-bromo-1H-indole-3-carbothioamide has a molecular weight of 255.14 g/mol, XLogP of 2.56, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1H-indole-3-carbothioamide is sourced from PubChem (CID 171775732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).