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

C16H13BrN2OS — CID 1014342

IUPAC2-bromo-N-(2,3-dihydroindole-1-carbothioyl)benzamide
SMILESO=C(NC(=S)N1CCc2ccccc21)c1ccccc1Br
InChIInChI=1S/C16H13BrN2OS/c17-13-7-3-2-6-12(13)15(20)18-16(21)19-10-9-11-5-1-4-8-14(11)19/h1-8H,9-10H2,(H,18,20,21)
InChIKeyNLIZZHPFSIROKI-UHFFFAOYSA-N
MW361.26 g/mol
LogP3.53
Rot. Bonds1

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

2-bromo-N-(2,3-dihydroindole-1-carbothioyl)benzamide (PubChem CID 1014342) has the molecular formula C16H13BrN2OS and a molecular weight of 361.26 g/mol. Its IUPAC name is 2-bromo-N-(2,3-dihydroindole-1-carbothioyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(2,3-dihydroindole-1-carbothioyl)benzamide
PubChem CID1014342
Molecular FormulaC16H13BrN2OS
Molecular Weight361.26 g/mol
Exact Mass359.99
IUPAC Name2-bromo-N-(2,3-dihydroindole-1-carbothioyl)benzamide
SMILESO=C(NC(=S)N1CCc2ccccc21)c1ccccc1Br
InChIInChI=1S/C16H13BrN2OS/c17-13-7-3-2-6-12(13)15(20)18-16(21)19-10-9-11-5-1-4-8-14(11)19/h1-8H,9-10H2,(H,18,20,21)
InChIKeyNLIZZHPFSIROKI-UHFFFAOYSA-N
XLogP3.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 53.53
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 2-bromo-N-(2,3-dihydroindole-1-carbothioyl)benzamide?
The IUPAC name of 2-bromo-N-(2,3-dihydroindole-1-carbothioyl)benzamide (CID 1014342) is 2-bromo-N-(2,3-dihydroindole-1-carbothioyl)benzamide.
What is the SMILES notation for 2-bromo-N-(2,3-dihydroindole-1-carbothioyl)benzamide?
The canonical SMILES for 2-bromo-N-(2,3-dihydroindole-1-carbothioyl)benzamide is O=C(NC(=S)N1CCc2ccccc21)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-(2,3-dihydroindole-1-carbothioyl)benzamide?
The InChIKey is NLIZZHPFSIROKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2OS/c17-13-7-3-2-6-12(13)15(20)18-16(21)19-10-9-11-5-1-4-8-14(11)19/h1-8H,9-10H2,(H,18,20,21).
What are the key properties of 2-bromo-N-(2,3-dihydroindole-1-carbothioyl)benzamide?
2-bromo-N-(2,3-dihydroindole-1-carbothioyl)benzamide has a molecular weight of 361.26 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,3-dihydroindole-1-carbothioyl)benzamide is sourced from PubChem (CID 1014342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).