1-(2,2,2-trifluoroethyl)indole-5-carbothioamide

C11H9F3N2S — CID 107920497

IUPAC1-(2,2,2-trifluoroethyl)indole-5-carbothioamide
SMILESNC(=S)c1ccc2c(ccn2CC(F)(F)F)c1
InChIInChI=1S/C11H9F3N2S/c12-11(13,14)6-16-4-3-7-5-8(10(15)17)1-2-9(7)16/h1-5H,6H2,(H2,15,17)
InChIKeyOOOCZRBNARGOAT-UHFFFAOYSA-N
MW258.27 g/mol
LogP2.84
Rot. Bonds2

About 1-(2,2,2-trifluoroethyl)indole-5-carbothioamide

1-(2,2,2-trifluoroethyl)indole-5-carbothioamide (PubChem CID 107920497) has the molecular formula C11H9F3N2S and a molecular weight of 258.27 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)indole-5-carbothioamide.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)indole-5-carbothioamide
PubChem CID107920497
Molecular FormulaC11H9F3N2S
Molecular Weight258.27 g/mol
Exact Mass258.04
IUPAC Name1-(2,2,2-trifluoroethyl)indole-5-carbothioamide
SMILESNC(=S)c1ccc2c(ccn2CC(F)(F)F)c1
InChIInChI=1S/C11H9F3N2S/c12-11(13,14)6-16-4-3-7-5-8(10(15)17)1-2-9(7)16/h1-5H,6H2,(H2,15,17)
InChIKeyOOOCZRBNARGOAT-UHFFFAOYSA-N
XLogP2.84
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-hydroxyethoxy)ethyl]indole-5-carbothioamide
CID 114016010
1-(2-methylsulfonylethyl)indole-5-carbothioamide
CID 114016002
1-[(2,3-difluorophenyl)methyl]indole-5-carbothioamide
CID 107920707
1-[(5-fluoro-2-methylphenyl)methyl]indole-5-carbothioamide
CID 107920699
1-[(4-chloro-3-fluorophenyl)methyl]indole-5-carbothioamide
CID 107920577
1-[(3-hydroxyphenyl)methyl]indole-5-carbothioamide
CID 107920653
1-[(2-methylphenyl)methyl]indole-5-carbothioamide
CID 107920515
1-(2,2,2-trifluoroethyl)indole-6-carboxylic acid
CID 63936802
1-[(6-methyl-2-pyridinyl)methyl]indole-5-carbothioamide
CID 107920643
1-(2-propylsulfonylethyl)indole-5-carbothioamide
CID 107920480
2-(5-carbamothioylindol-1-yl)-N-cyclopropylacetamide
CID 107920614
2-(5-carbamothioylindol-1-yl)-N-methyl-N-propan-2-ylacetamide
CID 107920508

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethyl)indole-5-carbothioamide?
The IUPAC name of 1-(2,2,2-trifluoroethyl)indole-5-carbothioamide (CID 107920497) is 1-(2,2,2-trifluoroethyl)indole-5-carbothioamide.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)indole-5-carbothioamide?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)indole-5-carbothioamide is NC(=S)c1ccc2c(ccn2CC(F)(F)F)c1.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)indole-5-carbothioamide?
The InChIKey is OOOCZRBNARGOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2S/c12-11(13,14)6-16-4-3-7-5-8(10(15)17)1-2-9(7)16/h1-5H,6H2,(H2,15,17).
What are the key properties of 1-(2,2,2-trifluoroethyl)indole-5-carbothioamide?
1-(2,2,2-trifluoroethyl)indole-5-carbothioamide has a molecular weight of 258.27 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)indole-5-carbothioamide is sourced from PubChem (CID 107920497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).