3,3-dimethyl-1-phenylindole-2-thione

C16H15NS — CID 14113261

IUPAC3,3-dimethyl-1-phenylindole-2-thione
SMILESCC1(C)C(=S)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C16H15NS/c1-16(2)13-10-6-7-11-14(13)17(15(16)18)12-8-4-3-5-9-12/h3-11H,1-2H3
InChIKeyLHJCAADBCAUINH-UHFFFAOYSA-N
MW253.37 g/mol
LogP4.44
Rot. Bonds1

About 3,3-dimethyl-1-phenylindole-2-thione

3,3-dimethyl-1-phenylindole-2-thione (PubChem CID 14113261) has the molecular formula C16H15NS and a molecular weight of 253.37 g/mol. Its IUPAC name is 3,3-dimethyl-1-phenylindole-2-thione.

Molecular Properties

Compound Name3,3-dimethyl-1-phenylindole-2-thione
PubChem CID14113261
Molecular FormulaC16H15NS
Molecular Weight253.37 g/mol
Exact Mass253.09
IUPAC Name3,3-dimethyl-1-phenylindole-2-thione
SMILESCC1(C)C(=S)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C16H15NS/c1-16(2)13-10-6-7-11-14(13)17(15(16)18)12-8-4-3-5-9-12/h3-11H,1-2H3
InChIKeyLHJCAADBCAUINH-UHFFFAOYSA-N
XLogP4.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3,3-Trimethyl-2-methyleneindoline
CID 8351
1,3-Dihydro-1-methyl-2H-indole-2-thione
CID 26156
2-Indolinethione, 1,3-dimethyl-
CID 26157
1H-Indole, 2,3-dihydro-3,3-dimethyl-2-methylene-1-phenyl-
CID 78895
2,3-Dihydro-N,3-dimethyl-1-phenyl-1H-indole-3-propanamine
CID 31707
2-Phenyl-1-isoindolinethione
CID 829356
1H-Isoindole-1-thione, 2,3-dihydro-2-(4-methylphenyl)-
CID 837046
(2Z)-N-phenyl-2-(1,3,3-trimethylindol-2-ylidene)ethanethioamide
CID 2327706
2-(2-Methylphenyl)isoindoline
CID 5152025
1-benzyl-3,3-dimethyl-1,3-dihydro-2H-indole-2-thione
CID 848846
2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]propanedinitrile
CID 2305346
1,2,3,3-Tetramethylindoline
CID 594839

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-phenylindole-2-thione?
The IUPAC name of 3,3-dimethyl-1-phenylindole-2-thione (CID 14113261) is 3,3-dimethyl-1-phenylindole-2-thione.
What is the SMILES notation for 3,3-dimethyl-1-phenylindole-2-thione?
The canonical SMILES for 3,3-dimethyl-1-phenylindole-2-thione is CC1(C)C(=S)N(c2ccccc2)c2ccccc21.
What is the InChIKey of 3,3-dimethyl-1-phenylindole-2-thione?
The InChIKey is LHJCAADBCAUINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NS/c1-16(2)13-10-6-7-11-14(13)17(15(16)18)12-8-4-3-5-9-12/h3-11H,1-2H3.
What are the key properties of 3,3-dimethyl-1-phenylindole-2-thione?
3,3-dimethyl-1-phenylindole-2-thione has a molecular weight of 253.37 g/mol, XLogP of 4.44, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-phenylindole-2-thione is sourced from PubChem (CID 14113261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).