1,3-dimethyl-3H-indole-2-thione

C10H11NS — CID 26157

IUPAC1,3-dimethyl-3H-indole-2-thione
SMILESCC1C(=S)N(C)c2ccccc21
InChIInChI=1S/C10H11NS/c1-7-8-5-3-4-6-9(8)11(2)10(7)12/h3-7H,1-2H3
InChIKeyTYFJUZPJHYOUES-UHFFFAOYSA-N
MW177.27 g/mol
LogP2.57
Rot. Bonds

About 1,3-dimethyl-3H-indole-2-thione

1,3-dimethyl-3H-indole-2-thione (PubChem CID 26157) has the molecular formula C10H11NS and a molecular weight of 177.27 g/mol. Its IUPAC name is 1,3-dimethyl-3H-indole-2-thione.

Molecular Properties

Compound Name1,3-dimethyl-3H-indole-2-thione
PubChem CID26157
Molecular FormulaC10H11NS
Molecular Weight177.27 g/mol
Exact Mass177.06
IUPAC Name1,3-dimethyl-3H-indole-2-thione
SMILESCC1C(=S)N(C)c2ccccc21
InChIInChI=1S/C10H11NS/c1-7-8-5-3-4-6-9(8)11(2)10(7)12/h3-7H,1-2H3
InChIKeyTYFJUZPJHYOUES-UHFFFAOYSA-N
XLogP2.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 52.57
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 1,3-dimethyl-3H-indole-2-thione?
The IUPAC name of 1,3-dimethyl-3H-indole-2-thione (CID 26157) is 1,3-dimethyl-3H-indole-2-thione.
What is the SMILES notation for 1,3-dimethyl-3H-indole-2-thione?
The canonical SMILES for 1,3-dimethyl-3H-indole-2-thione is CC1C(=S)N(C)c2ccccc21.
What is the InChIKey of 1,3-dimethyl-3H-indole-2-thione?
The InChIKey is TYFJUZPJHYOUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS/c1-7-8-5-3-4-6-9(8)11(2)10(7)12/h3-7H,1-2H3.
What are the key properties of 1,3-dimethyl-3H-indole-2-thione?
1,3-dimethyl-3H-indole-2-thione has a molecular weight of 177.27 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-3H-indole-2-thione is sourced from PubChem (CID 26157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).