N-(3,4-dichlorophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide

C16H14Cl2N2S — CID 19686698

IUPACN-(3,4-dichlorophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
SMILESCC1Cc2ccccc2N1C(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H14Cl2N2S/c1-10-8-11-4-2-3-5-15(11)20(10)16(21)19-12-6-7-13(17)14(18)9-12/h2-7,9-10H,8H2,1H3,(H,19,21)
InChIKeyFXKMQBSUYNYCIZ-UHFFFAOYSA-N
MW337.28 g/mol
LogP5.14
Rot. Bonds1

About N-(3,4-dichlorophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide

N-(3,4-dichlorophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide (PubChem CID 19686698) has the molecular formula C16H14Cl2N2S and a molecular weight of 337.28 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
PubChem CID19686698
Molecular FormulaC16H14Cl2N2S
Molecular Weight337.28 g/mol
Exact Mass336.03
IUPAC NameN-(3,4-dichlorophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
SMILESCC1Cc2ccccc2N1C(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H14Cl2N2S/c1-10-8-11-4-2-3-5-15(11)20(10)16(21)19-12-6-7-13(17)14(18)9-12/h2-7,9-10H,8H2,1H3,(H,19,21)
InChIKeyFXKMQBSUYNYCIZ-UHFFFAOYSA-N
XLogP5.14
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.28
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-(3-methylphenyl)-2,3-dihydroindole-1-carbothioamide
CID 19686679
N-(3,4-dichlorophenyl)-3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropanamide
CID 108956828
(2R)-N-(2,3-diphenylquinoxalin-6-yl)-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 126338049
(2S)-N-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 7733596
(2S)-2-methyl-N-(4-sulfamoylphenyl)-2,3-dihydroindole-1-carbothioamide
CID 972032
N-(4-butan-2-ylphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 17283940
N-(3-chloro-4-methylphenyl)-3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropanamide
CID 108955284
(2S)-N-[4-(ethylsulfamoyl)phenyl]-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 27520493
N-(3,4-dichlorophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19686750
(2R)-N-cyclopropyl-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 8619560
(2R)-2-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-2,3-dihydroindole-1-carbothioamide
CID 40576503
(2R,6R)-N-(3,4-dichlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 40642543

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide?
The IUPAC name of N-(3,4-dichlorophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide (CID 19686698) is N-(3,4-dichlorophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide is CC1Cc2ccccc2N1C(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide?
The InChIKey is FXKMQBSUYNYCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2S/c1-10-8-11-4-2-3-5-15(11)20(10)16(21)19-12-6-7-13(17)14(18)9-12/h2-7,9-10H,8H2,1H3,(H,19,21).
What are the key properties of N-(3,4-dichlorophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide?
N-(3,4-dichlorophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide has a molecular weight of 337.28 g/mol, XLogP of 5.14, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide is sourced from PubChem (CID 19686698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).