1-propan-2-yl-5-(trifluoromethyl)-3H-indole-2-thione

C12H12F3NS — CID 158280479

IUPAC1-propan-2-yl-5-(trifluoromethyl)-3H-indole-2-thione
SMILESCC(C)N1C(=S)Cc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C12H12F3NS/c1-7(2)16-10-4-3-9(12(13,14)15)5-8(10)6-11(16)17/h3-5,7H,6H2,1-2H3
InChIKeyCPVLSSJDYTXHAI-UHFFFAOYSA-N
MW259.30 g/mol
LogP3.80
Rot. Bonds1

About 1-propan-2-yl-5-(trifluoromethyl)-3H-indole-2-thione

1-propan-2-yl-5-(trifluoromethyl)-3H-indole-2-thione (PubChem CID 158280479) has the molecular formula C12H12F3NS and a molecular weight of 259.30 g/mol. Its IUPAC name is 1-propan-2-yl-5-(trifluoromethyl)-3H-indole-2-thione.

Molecular Properties

Compound Name1-propan-2-yl-5-(trifluoromethyl)-3H-indole-2-thione
PubChem CID158280479
Molecular FormulaC12H12F3NS
Molecular Weight259.30 g/mol
Exact Mass259.06
IUPAC Name1-propan-2-yl-5-(trifluoromethyl)-3H-indole-2-thione
SMILESCC(C)N1C(=S)Cc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C12H12F3NS/c1-7(2)16-10-4-3-9(12(13,14)15)5-8(10)6-11(16)17/h3-5,7H,6H2,1-2H3
InChIKeyCPVLSSJDYTXHAI-UHFFFAOYSA-N
XLogP3.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 53.80
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-propan-2-yl-5-(trifluoromethyl)-3H-indole-2-thione?
The IUPAC name of 1-propan-2-yl-5-(trifluoromethyl)-3H-indole-2-thione (CID 158280479) is 1-propan-2-yl-5-(trifluoromethyl)-3H-indole-2-thione.
What is the SMILES notation for 1-propan-2-yl-5-(trifluoromethyl)-3H-indole-2-thione?
The canonical SMILES for 1-propan-2-yl-5-(trifluoromethyl)-3H-indole-2-thione is CC(C)N1C(=S)Cc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1-propan-2-yl-5-(trifluoromethyl)-3H-indole-2-thione?
The InChIKey is CPVLSSJDYTXHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NS/c1-7(2)16-10-4-3-9(12(13,14)15)5-8(10)6-11(16)17/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-propan-2-yl-5-(trifluoromethyl)-3H-indole-2-thione?
1-propan-2-yl-5-(trifluoromethyl)-3H-indole-2-thione has a molecular weight of 259.30 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-5-(trifluoromethyl)-3H-indole-2-thione is sourced from PubChem (CID 158280479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).