4-chloro-2-(6-fluoro-2,3-dihydroindol-1-yl)benzenecarbothioamide

C15H12ClFN2S — CID 103495654

IUPAC4-chloro-2-(6-fluoro-2,3-dihydroindol-1-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1N1CCc2ccc(F)cc21
InChIInChI=1S/C15H12ClFN2S/c16-10-2-4-12(15(18)20)14(7-10)19-6-5-9-1-3-11(17)8-13(9)19/h1-4,7-8H,5-6H2,(H2,18,20)
InChIKeyXTWRGCOKWVXRNG-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.81
Rot. Bonds2

About 4-chloro-2-(6-fluoro-2,3-dihydroindol-1-yl)benzenecarbothioamide

4-chloro-2-(6-fluoro-2,3-dihydroindol-1-yl)benzenecarbothioamide (PubChem CID 103495654) has the molecular formula C15H12ClFN2S and a molecular weight of 306.79 g/mol. Its IUPAC name is 4-chloro-2-(6-fluoro-2,3-dihydroindol-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-(6-fluoro-2,3-dihydroindol-1-yl)benzenecarbothioamide
PubChem CID103495654
Molecular FormulaC15H12ClFN2S
Molecular Weight306.79 g/mol
Exact Mass306.04
IUPAC Name4-chloro-2-(6-fluoro-2,3-dihydroindol-1-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1N1CCc2ccc(F)cc21
InChIInChI=1S/C15H12ClFN2S/c16-10-2-4-12(15(18)20)14(7-10)19-6-5-9-1-3-11(17)8-13(9)19/h1-4,7-8H,5-6H2,(H2,18,20)
InChIKeyXTWRGCOKWVXRNG-UHFFFAOYSA-N
XLogP3.81
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.81
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

[4-chloro-2-(6-fluoro-2,3-dihydroindol-1-yl)phenyl]methanol
CID 103498387
4-bromo-2-(6-fluoro-2,3-dihydroindol-1-yl)benzoic acid
CID 103497755
6-(6-fluoro-2,3-dihydroindol-1-yl)pyridine-3-carbothioamide
CID 103495649
2-(azocan-1-yl)-4-chlorobenzenecarbothioamide
CID 63082355
2-fluoro-4-(6-fluoro-2,3-dihydroindol-1-yl)benzoic acid
CID 103503554
[2-chloro-6-(6-fluoro-2,3-dihydroindol-1-yl)phenyl]methanamine
CID 103494043
3,5-difluoro-4-(6-fluoro-2,3-dihydroindol-1-yl)benzoic acid
CID 103496505
2-(2,3-dihydroindol-1-yl)-4-methoxybenzenecarbothioamide
CID 81306234
(1S)-1-[3-chloro-4-(6-fluoro-2,3-dihydroindol-1-yl)phenyl]ethanamine
CID 103496697
(1R)-1-[3-chloro-4-(6-fluoro-2,3-dihydroindol-1-yl)phenyl]ethanamine
CID 103496695
3-amino-4-(6-fluoro-2,3-dihydroindol-1-yl)benzoic acid
CID 103501357
4-chloro-2-(4-methyl-1,4-diazepan-1-yl)benzenecarbothioamide
CID 55179835

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(6-fluoro-2,3-dihydroindol-1-yl)benzenecarbothioamide?
The IUPAC name of 4-chloro-2-(6-fluoro-2,3-dihydroindol-1-yl)benzenecarbothioamide (CID 103495654) is 4-chloro-2-(6-fluoro-2,3-dihydroindol-1-yl)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-(6-fluoro-2,3-dihydroindol-1-yl)benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-(6-fluoro-2,3-dihydroindol-1-yl)benzenecarbothioamide is NC(=S)c1ccc(Cl)cc1N1CCc2ccc(F)cc21.
What is the InChIKey of 4-chloro-2-(6-fluoro-2,3-dihydroindol-1-yl)benzenecarbothioamide?
The InChIKey is XTWRGCOKWVXRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2S/c16-10-2-4-12(15(18)20)14(7-10)19-6-5-9-1-3-11(17)8-13(9)19/h1-4,7-8H,5-6H2,(H2,18,20).
What are the key properties of 4-chloro-2-(6-fluoro-2,3-dihydroindol-1-yl)benzenecarbothioamide?
4-chloro-2-(6-fluoro-2,3-dihydroindol-1-yl)benzenecarbothioamide has a molecular weight of 306.79 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(6-fluoro-2,3-dihydroindol-1-yl)benzenecarbothioamide is sourced from PubChem (CID 103495654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).