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

C20H24N2S — CID 17283940

IUPACN-(4-butan-2-ylphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
SMILESCCC(C)c1ccc(NC(=S)N2c3ccccc3CC2C)cc1
InChIInChI=1S/C20H24N2S/c1-4-14(2)16-9-11-18(12-10-16)21-20(23)22-15(3)13-17-7-5-6-8-19(17)22/h5-12,14-15H,4,13H2,1-3H3,(H,21,23)
InChIKeyWUWCVVZMUXESSI-UHFFFAOYSA-N
MW324.49 g/mol
LogP5.35
Rot. Bonds3

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

N-(4-butan-2-ylphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide (PubChem CID 17283940) has the molecular formula C20H24N2S and a molecular weight of 324.49 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
PubChem CID17283940
Molecular FormulaC20H24N2S
Molecular Weight324.49 g/mol
Exact Mass324.17
IUPAC NameN-(4-butan-2-ylphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
SMILESCCC(C)c1ccc(NC(=S)N2c3ccccc3CC2C)cc1
InChIInChI=1S/C20H24N2S/c1-4-14(2)16-9-11-18(12-10-16)21-20(23)22-15(3)13-17-7-5-6-8-19(17)22/h5-12,14-15H,4,13H2,1-3H3,(H,21,23)
InChIKeyWUWCVVZMUXESSI-UHFFFAOYSA-N
XLogP5.35
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.49
LogP ≤ 55.35
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

(2S)-N-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 7733596
(2S)-N-[4-(ethylsulfamoyl)phenyl]-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 27520493
N-(3,4-dichlorophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 19686698
(2S)-2-methyl-N-(4-sulfamoylphenyl)-2,3-dihydroindole-1-carbothioamide
CID 972032
N-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19686743
2-methyl-N-(3-methylphenyl)-2,3-dihydroindole-1-carbothioamide
CID 19686679
2-methyl-N-(4-propan-2-ylphenyl)-2,3-dihydroindole-1-carboxamide
CID 108991651
N-(4-butan-2-ylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide
CID 19654909
(2R)-N-cyclopropyl-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 8619560
(2R)-N-(2,3-diphenylquinoxalin-6-yl)-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 126338049
1-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]-3-(4-propan-2-ylphenyl)thiourea
CID 133216864
1-[4-[(2R)-butan-2-yl]phenyl]-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]thiourea
CID 29057476

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide?
The IUPAC name of N-(4-butan-2-ylphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide (CID 17283940) is N-(4-butan-2-ylphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide is CCC(C)c1ccc(NC(=S)N2c3ccccc3CC2C)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide?
The InChIKey is WUWCVVZMUXESSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2S/c1-4-14(2)16-9-11-18(12-10-16)21-20(23)22-15(3)13-17-7-5-6-8-19(17)22/h5-12,14-15H,4,13H2,1-3H3,(H,21,23).
What are the key properties of N-(4-butan-2-ylphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide?
N-(4-butan-2-ylphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide has a molecular weight of 324.49 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide is sourced from PubChem (CID 17283940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).