2-(1,3-dihydroisoindol-2-ylmethyl)-3,3,3-trifluoropropanethioamide

C12H13F3N2S — CID 103368685

IUPAC2-(1,3-dihydroisoindol-2-ylmethyl)-3,3,3-trifluoropropanethioamide
SMILESNC(=S)C(CN1Cc2ccccc2C1)C(F)(F)F
InChIInChI=1S/C12H13F3N2S/c13-12(14,15)10(11(16)18)7-17-5-8-3-1-2-4-9(8)6-17/h1-4,10H,5-7H2,(H2,16,18)
InChIKeyZWRXSZDVYWWNMA-UHFFFAOYSA-N
MW274.31 g/mol
LogP2.47
Rot. Bonds3

About 2-(1,3-dihydroisoindol-2-ylmethyl)-3,3,3-trifluoropropanethioamide

2-(1,3-dihydroisoindol-2-ylmethyl)-3,3,3-trifluoropropanethioamide (PubChem CID 103368685) has the molecular formula C12H13F3N2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-ylmethyl)-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-ylmethyl)-3,3,3-trifluoropropanethioamide
PubChem CID103368685
Molecular FormulaC12H13F3N2S
Molecular Weight274.31 g/mol
Exact Mass274.08
IUPAC Name2-(1,3-dihydroisoindol-2-ylmethyl)-3,3,3-trifluoropropanethioamide
SMILESNC(=S)C(CN1Cc2ccccc2C1)C(F)(F)F
InChIInChI=1S/C12H13F3N2S/c13-12(14,15)10(11(16)18)7-17-5-8-3-1-2-4-9(8)6-17/h1-4,10H,5-7H2,(H2,16,18)
InChIKeyZWRXSZDVYWWNMA-UHFFFAOYSA-N
XLogP2.47
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 52.47
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

3,3,3-trifluoro-2-[(4-phenylpiperazin-1-yl)methyl]propanethioamide
CID 103368482
3,3,3-trifluoro-2-[(2-methyl-2,3-dihydroindol-1-yl)methyl]propanethioamide
CID 103368487
3,3,3-trifluoro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]propanethioamide
CID 103368489
3,3,3-trifluoro-2-[(3-oxo-2,4-dihydroquinoxalin-1-yl)methyl]propanethioamide
CID 103368513
2-(3,4-dihydro-2H-1,5-benzoxazepin-5-ylmethyl)-3,3,3-trifluoropropanethioamide
CID 103368818
2-[(3,4-dimethylpiperidin-1-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 103368831
2-amino-3-(1,3-dihydroisoindol-2-yl)propan-1-ol
CID 64788964
2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide
CID 103368799
3,3,3-trifluoro-2-[(4-methyl-2-oxo-1-pyridinyl)methyl]propanethioamide
CID 103368934
3,3,3-trifluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)propan-1-amine
CID 103366312
3,3,3-trifluoro-2-(imidazol-1-ylmethyl)propanethioamide
CID 103368882
2-[[3-(dimethylamino)piperidin-1-yl]methyl]-3,3,3-trifluoropropanethioamide
CID 103368761

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-ylmethyl)-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-(1,3-dihydroisoindol-2-ylmethyl)-3,3,3-trifluoropropanethioamide (CID 103368685) is 2-(1,3-dihydroisoindol-2-ylmethyl)-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-ylmethyl)-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-ylmethyl)-3,3,3-trifluoropropanethioamide is NC(=S)C(CN1Cc2ccccc2C1)C(F)(F)F.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-ylmethyl)-3,3,3-trifluoropropanethioamide?
The InChIKey is ZWRXSZDVYWWNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2S/c13-12(14,15)10(11(16)18)7-17-5-8-3-1-2-4-9(8)6-17/h1-4,10H,5-7H2,(H2,16,18).
What are the key properties of 2-(1,3-dihydroisoindol-2-ylmethyl)-3,3,3-trifluoropropanethioamide?
2-(1,3-dihydroisoindol-2-ylmethyl)-3,3,3-trifluoropropanethioamide has a molecular weight of 274.31 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-ylmethyl)-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103368685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).