3,3,3-trifluoro-2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]propanethioamide

C13H15F3N2S — CID 103368487

IUPAC3,3,3-trifluoro-2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]propanethioamide
SMILESCC1Cc2ccccc2N1CC(C(N)=S)C(F)(F)F
InChIInChI=1S/C13H15F3N2S/c1-8-6-9-4-2-3-5-11(9)18(8)7-10(12(17)19)13(14,15)16/h2-5,8,10H,6-7H2,1H3,(H2,17,19)
InChIKeyPMMFXVBAPNEYFS-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.90
Rot. Bonds3

About 3,3,3-trifluoro-2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]propanethioamide

3,3,3-trifluoro-2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]propanethioamide (PubChem CID 103368487) has the molecular formula C13H15F3N2S and a molecular weight of 288.34 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]propanethioamide
PubChem CID103368487
Molecular FormulaC13H15F3N2S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name3,3,3-trifluoro-2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]propanethioamide
SMILESCC1Cc2ccccc2N1CC(C(N)=S)C(F)(F)F
InChIInChI=1S/C13H15F3N2S/c1-8-6-9-4-2-3-5-11(9)18(8)7-10(12(17)19)13(14,15)16/h2-5,8,10H,6-7H2,1H3,(H2,17,19)
InChIKeyPMMFXVBAPNEYFS-UHFFFAOYSA-N
XLogP2.90
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.90
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

2-(1,3-dihydroisoindol-2-ylmethyl)-3,3,3-trifluoropropanethioamide
CID 103368685
2-(2-methyl-2,3-dihydroindol-1-yl)acetamide
CID 22200023
2-methyl-3-(2-methyl-2,3-dihydroindol-1-yl)propan-1-amine
CID 43367603
1-(2-methyl-2,3-dihydroindol-1-yl)pentan-2-ol
CID 62044766
1-cyclopentyl-2-(2-methyl-2,3-dihydroindol-1-yl)ethanamine
CID 113447993
2-(2-methyl-2,3-dihydroindol-1-yl)ethanamine;2,2,2-trifluoroacetic acid
CID 160947916
2-methyl-1-(2-methyl-2,3-dihydroindol-1-yl)propan-2-ol
CID 54242402
2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]pentan-1-amine
CID 65228439
4-(2-methyl-2,3-dihydroindol-1-yl)butanamide
CID 82040812
4-fluoro-3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]benzenecarbothioamide
CID 43096906
2-(2-methyl-2,3-dihydroindol-1-yl)-1-thiophen-2-ylethanamine
CID 115287646
1-(3,4-difluorophenyl)-2-(2-methyl-2,3-dihydroindol-1-yl)ethanol
CID 82217088

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]propanethioamide (CID 103368487) is 3,3,3-trifluoro-2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]propanethioamide is CC1Cc2ccccc2N1CC(C(N)=S)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]propanethioamide?
The InChIKey is PMMFXVBAPNEYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2S/c1-8-6-9-4-2-3-5-11(9)18(8)7-10(12(17)19)13(14,15)16/h2-5,8,10H,6-7H2,1H3,(H2,17,19).
What are the key properties of 3,3,3-trifluoro-2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]propanethioamide?
3,3,3-trifluoro-2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]propanethioamide has a molecular weight of 288.34 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]propanethioamide is sourced from PubChem (CID 103368487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).