N-[[1-(trideuteriomethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]ethanethioamide

C9H16N2S — CID 58633930

IUPACN-[[1-(trideuteriomethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]ethanethioamide
SMILES[2H]C([2H])([2H])N1CC=C(CNC(C)=S)CC1
InChIInChI=1S/C9H16N2S/c1-8(12)10-7-9-3-5-11(2)6-4-9/h3H,4-7H2,1-2H3,(H,10,12)/i2D3
InChIKeyCKPKKTKHCVMGAE-BMSJAHLVSA-N
MW187.33 g/mol
LogP1.19
Rot. Bonds3

About N-[[1-(trideuteriomethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]ethanethioamide

N-[[1-(trideuteriomethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]ethanethioamide (PubChem CID 58633930) has the molecular formula C9H16N2S and a molecular weight of 187.33 g/mol. Its IUPAC name is N-[[1-(trideuteriomethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]ethanethioamide.

Molecular Properties

Compound NameN-[[1-(trideuteriomethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]ethanethioamide
PubChem CID58633930
Molecular FormulaC9H16N2S
Molecular Weight187.33 g/mol
Exact Mass187.12
IUPAC NameN-[[1-(trideuteriomethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]ethanethioamide
SMILES[2H]C([2H])([2H])N1CC=C(CNC(C)=S)CC1
InChIInChI=1S/C9H16N2S/c1-8(12)10-7-9-3-5-11(2)6-4-9/h3H,4-7H2,1-2H3,(H,10,12)/i2D3
InChIKeyCKPKKTKHCVMGAE-BMSJAHLVSA-N
XLogP1.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.33
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(trideuteriomethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]ethanethioamide?
The IUPAC name of N-[[1-(trideuteriomethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]ethanethioamide (CID 58633930) is N-[[1-(trideuteriomethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]ethanethioamide.
What is the SMILES notation for N-[[1-(trideuteriomethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]ethanethioamide?
The canonical SMILES for N-[[1-(trideuteriomethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]ethanethioamide is [2H]C([2H])([2H])N1CC=C(CNC(C)=S)CC1.
What is the InChIKey of N-[[1-(trideuteriomethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]ethanethioamide?
The InChIKey is CKPKKTKHCVMGAE-BMSJAHLVSA-N. The full InChI is InChI=1S/C9H16N2S/c1-8(12)10-7-9-3-5-11(2)6-4-9/h3H,4-7H2,1-2H3,(H,10,12)/i2D3.
What are the key properties of N-[[1-(trideuteriomethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]ethanethioamide?
N-[[1-(trideuteriomethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]ethanethioamide has a molecular weight of 187.33 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(trideuteriomethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]ethanethioamide is sourced from PubChem (CID 58633930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).