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

C9H16N2S — CID 23574960

IUPACN-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]ethanethioamide
SMILESCC(=S)NCC1=CCN(C)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)
InChIKeyCKPKKTKHCVMGAE-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.19
Rot. Bonds2

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

N-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]ethanethioamide (PubChem CID 23574960) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is N-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]ethanethioamide.

Molecular Properties

Compound NameN-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]ethanethioamide
PubChem CID23574960
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC NameN-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]ethanethioamide
SMILESCC(=S)NCC1=CCN(C)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)
InChIKeyCKPKKTKHCVMGAE-UHFFFAOYSA-N
XLogP1.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
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-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]ethanethioamide?
The IUPAC name of N-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]ethanethioamide (CID 23574960) is N-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]ethanethioamide.
What is the SMILES notation for N-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]ethanethioamide?
The canonical SMILES for N-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]ethanethioamide is CC(=S)NCC1=CCN(C)CC1.
What is the InChIKey of N-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]ethanethioamide?
The InChIKey is CKPKKTKHCVMGAE-UHFFFAOYSA-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).
What are the key properties of N-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]ethanethioamide?
N-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]ethanethioamide has a molecular weight of 184.31 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]ethanethioamide is sourced from PubChem (CID 23574960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).