2-bromo-3-fluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzenecarbothioamide

C16H14BrFN2S — CID 107534548

IUPAC2-bromo-3-fluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzenecarbothioamide
SMILESCC1Cc2ccccc2N1c1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C16H14BrFN2S/c1-9-8-10-4-2-3-5-12(10)20(9)13-7-6-11(16(19)21)14(17)15(13)18/h2-7,9H,8H2,1H3,(H2,19,21)
InChIKeyLUFUBKWJNFIUSG-UHFFFAOYSA-N
MW365.27 g/mol
LogP4.31
Rot. Bonds2

About 2-bromo-3-fluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzenecarbothioamide

2-bromo-3-fluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzenecarbothioamide (PubChem CID 107534548) has the molecular formula C16H14BrFN2S and a molecular weight of 365.27 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzenecarbothioamide
PubChem CID107534548
Molecular FormulaC16H14BrFN2S
Molecular Weight365.27 g/mol
Exact Mass364.00
IUPAC Name2-bromo-3-fluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzenecarbothioamide
SMILESCC1Cc2ccccc2N1c1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C16H14BrFN2S/c1-9-8-10-4-2-3-5-12(10)20(9)13-7-6-11(16(19)21)14(17)15(13)18/h2-7,9H,8H2,1H3,(H2,19,21)
InChIKeyLUFUBKWJNFIUSG-UHFFFAOYSA-N
XLogP4.31
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-difluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzenecarbothioamide
CID 81286903
[2,3-difluoro-4-(2-methyl-2,3-dihydroindol-1-yl)phenyl]methanamine
CID 107932681
2-bromo-4-(2,6-dimethylthiomorpholin-4-yl)-3-fluorobenzenecarbothioamide
CID 107535152
2-bromo-4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107535489
2-bromo-4-(4-ethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107534771
2-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107535486
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-bromo-3-fluorobenzenecarbothioamide
CID 107535460
6-(2-methyl-2,3-dihydroindol-1-yl)pyridine-3-carbothioamide
CID 43185008
5-(2-methyl-2,3-dihydroindol-1-yl)pyridine-2-carbothioamide
CID 115488133
4-fluoro-2-(2-methyl-2,3-dihydroindol-1-yl)aniline
CID 55067818
N'-hydroxy-4-methyl-2-(2-methyl-2,3-dihydroindol-1-yl)benzenecarboximidamide
CID 76938743
2-bromo-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-fluorobenzenecarbothioamide
CID 107535065

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzenecarbothioamide?
The IUPAC name of 2-bromo-3-fluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzenecarbothioamide (CID 107534548) is 2-bromo-3-fluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-bromo-3-fluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzenecarbothioamide is CC1Cc2ccccc2N1c1ccc(C(N)=S)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzenecarbothioamide?
The InChIKey is LUFUBKWJNFIUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2S/c1-9-8-10-4-2-3-5-12(10)20(9)13-7-6-11(16(19)21)14(17)15(13)18/h2-7,9H,8H2,1H3,(H2,19,21).
What are the key properties of 2-bromo-3-fluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzenecarbothioamide?
2-bromo-3-fluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzenecarbothioamide has a molecular weight of 365.27 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzenecarbothioamide is sourced from PubChem (CID 107534548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).