1-benzyl-3,3-dimethylindole-2-thione

C17H17NS — CID 848846

IUPAC1-benzyl-3,3-dimethylindole-2-thione
SMILESCC1(C)C(=S)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C17H17NS/c1-17(2)14-10-6-7-11-15(14)18(16(17)19)12-13-8-4-3-5-9-13/h3-11H,12H2,1-2H3
InChIKeyGMAGNFAYMDDLNB-UHFFFAOYSA-N
MW267.40 g/mol
LogP4.31
Rot. Bonds2

About 1-benzyl-3,3-dimethylindole-2-thione

1-benzyl-3,3-dimethylindole-2-thione (PubChem CID 848846) has the molecular formula C17H17NS and a molecular weight of 267.40 g/mol. Its IUPAC name is 1-benzyl-3,3-dimethylindole-2-thione.

Molecular Properties

Compound Name1-benzyl-3,3-dimethylindole-2-thione
PubChem CID848846
Molecular FormulaC17H17NS
Molecular Weight267.40 g/mol
Exact Mass267.11
IUPAC Name1-benzyl-3,3-dimethylindole-2-thione
SMILESCC1(C)C(=S)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C17H17NS/c1-17(2)14-10-6-7-11-15(14)18(16(17)19)12-13-8-4-3-5-9-13/h3-11H,12H2,1-2H3
InChIKeyGMAGNFAYMDDLNB-UHFFFAOYSA-N
XLogP4.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 54.31
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 1-benzyl-3,3-dimethylindole-2-thione?
The IUPAC name of 1-benzyl-3,3-dimethylindole-2-thione (CID 848846) is 1-benzyl-3,3-dimethylindole-2-thione.
What is the SMILES notation for 1-benzyl-3,3-dimethylindole-2-thione?
The canonical SMILES for 1-benzyl-3,3-dimethylindole-2-thione is CC1(C)C(=S)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 1-benzyl-3,3-dimethylindole-2-thione?
The InChIKey is GMAGNFAYMDDLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NS/c1-17(2)14-10-6-7-11-15(14)18(16(17)19)12-13-8-4-3-5-9-13/h3-11H,12H2,1-2H3.
What are the key properties of 1-benzyl-3,3-dimethylindole-2-thione?
1-benzyl-3,3-dimethylindole-2-thione has a molecular weight of 267.40 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,3-dimethylindole-2-thione is sourced from PubChem (CID 848846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).