3,5-difluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzenecarbothioamide

C16H14F2N2S — CID 81286903

IUPAC3,5-difluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzenecarbothioamide
SMILESCC1Cc2ccccc2N1c1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C16H14F2N2S/c1-9-6-10-4-2-3-5-14(10)20(9)15-12(17)7-11(16(19)21)8-13(15)18/h2-5,7-9H,6H2,1H3,(H2,19,21)
InChIKeyZYDCZMOJRHXZDF-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.68
Rot. Bonds2

About 3,5-difluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzenecarbothioamide

3,5-difluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzenecarbothioamide (PubChem CID 81286903) has the molecular formula C16H14F2N2S and a molecular weight of 304.37 g/mol. Its IUPAC name is 3,5-difluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3,5-difluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzenecarbothioamide
PubChem CID81286903
Molecular FormulaC16H14F2N2S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name3,5-difluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzenecarbothioamide
SMILESCC1Cc2ccccc2N1c1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C16H14F2N2S/c1-9-6-10-4-2-3-5-14(10)20(9)15-12(17)7-11(16(19)21)8-13(15)18/h2-5,7-9H,6H2,1H3,(H2,19,21)
InChIKeyZYDCZMOJRHXZDF-UHFFFAOYSA-N
XLogP3.68
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.68
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

2-[3,5-difluoro-4-(2-methyl-2,3-dihydroindol-1-yl)phenyl]ethanamine
CID 63784738
3,5-difluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzaldehyde
CID 63051201
3-fluoro-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarbothioamide
CID 43657710
6-(2-methyl-2,3-dihydroindol-1-yl)pyridine-3-carbothioamide
CID 43185008
4-fluoro-3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzenecarbothioamide
CID 43096906
2-bromo-3-fluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzenecarbothioamide
CID 107534548
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
3,3,3-trifluoro-2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]propanethioamide
CID 103368487
4-amino-3-(2-methyl-2,3-dihydroindol-1-yl)benzamide
CID 63356081
[2,3-difluoro-4-(2-methyl-2,3-dihydroindol-1-yl)phenyl]methanamine
CID 107932681
(1S)-1-[2-fluoro-6-(2-methyl-2,3-dihydroindol-1-yl)phenyl]ethanol
CID 78939271

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzenecarbothioamide?
The IUPAC name of 3,5-difluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzenecarbothioamide (CID 81286903) is 3,5-difluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzenecarbothioamide.
What is the SMILES notation for 3,5-difluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzenecarbothioamide?
The canonical SMILES for 3,5-difluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzenecarbothioamide is CC1Cc2ccccc2N1c1c(F)cc(C(N)=S)cc1F.
What is the InChIKey of 3,5-difluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzenecarbothioamide?
The InChIKey is ZYDCZMOJRHXZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2S/c1-9-6-10-4-2-3-5-14(10)20(9)15-12(17)7-11(16(19)21)8-13(15)18/h2-5,7-9H,6H2,1H3,(H2,19,21).
What are the key properties of 3,5-difluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzenecarbothioamide?
3,5-difluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzenecarbothioamide has a molecular weight of 304.37 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzenecarbothioamide is sourced from PubChem (CID 81286903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).