(NZ)-N-[2-imino-1-[1-methyl-1-(2-methylpropyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]propylidene]thiohydroxylamine

C13H24N3S+ — CID 177224916

IUPAC(NZ)-N-[2-imino-1-[1-methyl-1-(2-methylpropyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]propylidene]thiohydroxylamine
SMILES[H]/N=C(C)/C(=N\S)C1=CCC[N+](C)(CC(C)C)C1
InChIInChI=1S/C13H23N3S/c1-10(2)8-16(4)7-5-6-12(9-16)13(15-17)11(3)14/h6,10,14H,5,7-9H2,1-4H3/p+1/b14-11+,15-13+
InChIKeyTZQVKJOAGQPQDS-KFWRFBQVSA-O
MW254.42 g/mol
LogP2.74
Rot. Bonds4

About (NZ)-N-[2-imino-1-[1-methyl-1-(2-methylpropyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]propylidene]thiohydroxylamine

(NZ)-N-[2-imino-1-[1-methyl-1-(2-methylpropyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]propylidene]thiohydroxylamine (PubChem CID 177224916) has the molecular formula C13H24N3S+ and a molecular weight of 254.42 g/mol. Its IUPAC name is (NZ)-N-[2-imino-1-[1-methyl-1-(2-methylpropyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]propylidene]thiohydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[2-imino-1-[1-methyl-1-(2-methylpropyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]propylidene]thiohydroxylamine
PubChem CID177224916
Molecular FormulaC13H24N3S+
Molecular Weight254.42 g/mol
Exact Mass254.17
IUPAC Name(NZ)-N-[2-imino-1-[1-methyl-1-(2-methylpropyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]propylidene]thiohydroxylamine
SMILES[H]/N=C(C)/C(=N\S)C1=CCC[N+](C)(CC(C)C)C1
InChIInChI=1S/C13H23N3S/c1-10(2)8-16(4)7-5-6-12(9-16)13(15-17)11(3)14/h6,10,14H,5,7-9H2,1-4H3/p+1/b14-11+,15-13+
InChIKeyTZQVKJOAGQPQDS-KFWRFBQVSA-O
XLogP2.74
TPSA36.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[2-imino-1-[1-methyl-1-(2-methylpropyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]propylidene]thiohydroxylamine?
The IUPAC name of (NZ)-N-[2-imino-1-[1-methyl-1-(2-methylpropyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]propylidene]thiohydroxylamine (CID 177224916) is (NZ)-N-[2-imino-1-[1-methyl-1-(2-methylpropyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]propylidene]thiohydroxylamine.
What is the SMILES notation for (NZ)-N-[2-imino-1-[1-methyl-1-(2-methylpropyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]propylidene]thiohydroxylamine?
The canonical SMILES for (NZ)-N-[2-imino-1-[1-methyl-1-(2-methylpropyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]propylidene]thiohydroxylamine is [H]/N=C(C)/C(=N\S)C1=CCC[N+](C)(CC(C)C)C1.
What is the InChIKey of (NZ)-N-[2-imino-1-[1-methyl-1-(2-methylpropyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]propylidene]thiohydroxylamine?
The InChIKey is TZQVKJOAGQPQDS-KFWRFBQVSA-O. The full InChI is InChI=1S/C13H23N3S/c1-10(2)8-16(4)7-5-6-12(9-16)13(15-17)11(3)14/h6,10,14H,5,7-9H2,1-4H3/p+1/b14-11+,15-13+.
What are the key properties of (NZ)-N-[2-imino-1-[1-methyl-1-(2-methylpropyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]propylidene]thiohydroxylamine?
(NZ)-N-[2-imino-1-[1-methyl-1-(2-methylpropyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]propylidene]thiohydroxylamine has a molecular weight of 254.42 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[2-imino-1-[1-methyl-1-(2-methylpropyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]propylidene]thiohydroxylamine is sourced from PubChem (CID 177224916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).