N-(1-methyl-3,4-dihydro-2H-pyridin-1-ium-1-yl)ethanethioamide

C8H15N2S+ — CID 22139637

IUPACN-(1-methyl-3,4-dihydro-2H-pyridin-1-ium-1-yl)ethanethioamide
SMILESCC(=S)N[N+]1(C)C=CCCC1
InChIInChI=1S/C8H14N2S/c1-8(11)9-10(2)6-4-3-5-7-10/h4,6H,3,5,7H2,1-2H3/p+1
InChIKeyKYWWYHQTCNUQRW-UHFFFAOYSA-O
MW171.29 g/mol
LogP1.59
Rot. Bonds1

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

N-(1-methyl-3,4-dihydro-2H-pyridin-1-ium-1-yl)ethanethioamide (PubChem CID 22139637) has the molecular formula C8H15N2S+ and a molecular weight of 171.29 g/mol. Its IUPAC name is N-(1-methyl-3,4-dihydro-2H-pyridin-1-ium-1-yl)ethanethioamide.

Molecular Properties

Compound NameN-(1-methyl-3,4-dihydro-2H-pyridin-1-ium-1-yl)ethanethioamide
PubChem CID22139637
Molecular FormulaC8H15N2S+
Molecular Weight171.29 g/mol
Exact Mass171.10
IUPAC NameN-(1-methyl-3,4-dihydro-2H-pyridin-1-ium-1-yl)ethanethioamide
SMILESCC(=S)N[N+]1(C)C=CCCC1
InChIInChI=1S/C8H14N2S/c1-8(11)9-10(2)6-4-3-5-7-10/h4,6H,3,5,7H2,1-2H3/p+1
InChIKeyKYWWYHQTCNUQRW-UHFFFAOYSA-O
XLogP1.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.29
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', '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-3,4-dihydro-2H-pyridin-1-ium-1-yl)ethanethioamide?
The IUPAC name of N-(1-methyl-3,4-dihydro-2H-pyridin-1-ium-1-yl)ethanethioamide (CID 22139637) is N-(1-methyl-3,4-dihydro-2H-pyridin-1-ium-1-yl)ethanethioamide.
What is the SMILES notation for N-(1-methyl-3,4-dihydro-2H-pyridin-1-ium-1-yl)ethanethioamide?
The canonical SMILES for N-(1-methyl-3,4-dihydro-2H-pyridin-1-ium-1-yl)ethanethioamide is CC(=S)N[N+]1(C)C=CCCC1.
What is the InChIKey of N-(1-methyl-3,4-dihydro-2H-pyridin-1-ium-1-yl)ethanethioamide?
The InChIKey is KYWWYHQTCNUQRW-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H14N2S/c1-8(11)9-10(2)6-4-3-5-7-10/h4,6H,3,5,7H2,1-2H3/p+1.
What are the key properties of N-(1-methyl-3,4-dihydro-2H-pyridin-1-ium-1-yl)ethanethioamide?
N-(1-methyl-3,4-dihydro-2H-pyridin-1-ium-1-yl)ethanethioamide has a molecular weight of 171.29 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methyl-3,4-dihydro-2H-pyridin-1-ium-1-yl)ethanethioamide is sourced from PubChem (CID 22139637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).