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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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).