3-bromo-N-(2-methyl-2,3-dihydroindole-1-carbothioyl)benzamide

C17H15BrN2OS — CID 3682487

IUPAC3-bromo-N-(2-methyl-2,3-dihydroindole-1-carbothioyl)benzamide
SMILESCC1Cc2ccccc2N1C(=S)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C17H15BrN2OS/c1-11-9-12-5-2-3-8-15(12)20(11)17(22)19-16(21)13-6-4-7-14(18)10-13/h2-8,10-11H,9H2,1H3,(H,19,21,22)
InChIKeyWWEGGMVJPPJCGT-UHFFFAOYSA-N
MW375.29 g/mol
LogP3.91
Rot. Bonds1

About 3-bromo-N-(2-methyl-2,3-dihydroindole-1-carbothioyl)benzamide

3-bromo-N-(2-methyl-2,3-dihydroindole-1-carbothioyl)benzamide (PubChem CID 3682487) has the molecular formula C17H15BrN2OS and a molecular weight of 375.29 g/mol. Its IUPAC name is 3-bromo-N-(2-methyl-2,3-dihydroindole-1-carbothioyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(2-methyl-2,3-dihydroindole-1-carbothioyl)benzamide
PubChem CID3682487
Molecular FormulaC17H15BrN2OS
Molecular Weight375.29 g/mol
Exact Mass374.01
IUPAC Name3-bromo-N-(2-methyl-2,3-dihydroindole-1-carbothioyl)benzamide
SMILESCC1Cc2ccccc2N1C(=S)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C17H15BrN2OS/c1-11-9-12-5-2-3-8-15(12)20(11)17(22)19-16(21)13-6-4-7-14(18)10-13/h2-8,10-11H,9H2,1H3,(H,19,21,22)
InChIKeyWWEGGMVJPPJCGT-UHFFFAOYSA-N
XLogP3.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-bromo-N-(2-methyl-2,3-dihydroindole-1-carbothioyl)benzamide?
The IUPAC name of 3-bromo-N-(2-methyl-2,3-dihydroindole-1-carbothioyl)benzamide (CID 3682487) is 3-bromo-N-(2-methyl-2,3-dihydroindole-1-carbothioyl)benzamide.
What is the SMILES notation for 3-bromo-N-(2-methyl-2,3-dihydroindole-1-carbothioyl)benzamide?
The canonical SMILES for 3-bromo-N-(2-methyl-2,3-dihydroindole-1-carbothioyl)benzamide is CC1Cc2ccccc2N1C(=S)NC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(2-methyl-2,3-dihydroindole-1-carbothioyl)benzamide?
The InChIKey is WWEGGMVJPPJCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2OS/c1-11-9-12-5-2-3-8-15(12)20(11)17(22)19-16(21)13-6-4-7-14(18)10-13/h2-8,10-11H,9H2,1H3,(H,19,21,22).
What are the key properties of 3-bromo-N-(2-methyl-2,3-dihydroindole-1-carbothioyl)benzamide?
3-bromo-N-(2-methyl-2,3-dihydroindole-1-carbothioyl)benzamide has a molecular weight of 375.29 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-methyl-2,3-dihydroindole-1-carbothioyl)benzamide is sourced from PubChem (CID 3682487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).