2,4-dimethyl-6-(1-methylpyridin-1-ium-4-yl)-1H-1,2,4,5-tetrazine-3-thione

C10H14N5S+ — CID 101172539

IUPAC2,4-dimethyl-6-(1-methylpyridin-1-ium-4-yl)-1H-1,2,4,5-tetrazine-3-thione
SMILESCN1N=C(c2cc[n+](C)cc2)NN(C)C1=S
InChIInChI=1S/C10H14N5S/c1-13-6-4-8(5-7-13)9-11-14(2)10(16)15(3)12-9/h4-7H,1-3H3,(H,11,12)/q+1
InChIKeyORANXJOBDCWZIE-UHFFFAOYSA-N
MW236.32 g/mol
LogP-0.16
Rot. Bonds1

About 2,4-dimethyl-6-(1-methylpyridin-1-ium-4-yl)-1H-1,2,4,5-tetrazine-3-thione

2,4-dimethyl-6-(1-methylpyridin-1-ium-4-yl)-1H-1,2,4,5-tetrazine-3-thione (PubChem CID 101172539) has the molecular formula C10H14N5S+ and a molecular weight of 236.32 g/mol. Its IUPAC name is 2,4-dimethyl-6-(1-methylpyridin-1-ium-4-yl)-1H-1,2,4,5-tetrazine-3-thione.

Molecular Properties

Compound Name2,4-dimethyl-6-(1-methylpyridin-1-ium-4-yl)-1H-1,2,4,5-tetrazine-3-thione
PubChem CID101172539
Molecular FormulaC10H14N5S+
Molecular Weight236.32 g/mol
Exact Mass236.10
IUPAC Name2,4-dimethyl-6-(1-methylpyridin-1-ium-4-yl)-1H-1,2,4,5-tetrazine-3-thione
SMILESCN1N=C(c2cc[n+](C)cc2)NN(C)C1=S
InChIInChI=1S/C10H14N5S/c1-13-6-4-8(5-7-13)9-11-14(2)10(16)15(3)12-9/h4-7H,1-3H3,(H,11,12)/q+1
InChIKeyORANXJOBDCWZIE-UHFFFAOYSA-N
XLogP-0.16
TPSA34.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethyl-6-(1-methylpyridin-1-ium-4-yl)-1H-1,2,4,5-tetrazin-3-one
CID 101172540
3,6-bis[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]pyridazine
CID 100924628
4-(4-chlorophenyl)-1-methylpyridin-1-ium
CID 24799632
1-methyl-4-[3-(1-methylpyridin-1-ium-4-yl)cyclopenta-2,4-dien-1-ylidene]pyridine
CID 101143332
1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-2-one iodide
CID 131667969
1-methyl-4-[1-[12-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 101013957
1-methyl-4-[1-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium tetrachloride
CID 11734241
copper 2,3,7,8,12,13,17,18-octabromo-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
CID 10374259
nickel(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
CID 135430479
carbanide;1,4-dimethylpyridin-1-ium
CID 158890367
3-hydrazinyl-5-(1-methylpyridin-1-ium-4-yl)-1,2,4-triazol-4-amine
CID 11034967
5-(1-methylpyridin-1-ium-4-yl)-4-phenyl-1,2-dihydropyrazol-3-one
CID 51403072

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-(1-methylpyridin-1-ium-4-yl)-1H-1,2,4,5-tetrazine-3-thione?
The IUPAC name of 2,4-dimethyl-6-(1-methylpyridin-1-ium-4-yl)-1H-1,2,4,5-tetrazine-3-thione (CID 101172539) is 2,4-dimethyl-6-(1-methylpyridin-1-ium-4-yl)-1H-1,2,4,5-tetrazine-3-thione.
What is the SMILES notation for 2,4-dimethyl-6-(1-methylpyridin-1-ium-4-yl)-1H-1,2,4,5-tetrazine-3-thione?
The canonical SMILES for 2,4-dimethyl-6-(1-methylpyridin-1-ium-4-yl)-1H-1,2,4,5-tetrazine-3-thione is CN1N=C(c2cc[n+](C)cc2)NN(C)C1=S.
What is the InChIKey of 2,4-dimethyl-6-(1-methylpyridin-1-ium-4-yl)-1H-1,2,4,5-tetrazine-3-thione?
The InChIKey is ORANXJOBDCWZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N5S/c1-13-6-4-8(5-7-13)9-11-14(2)10(16)15(3)12-9/h4-7H,1-3H3,(H,11,12)/q+1.
What are the key properties of 2,4-dimethyl-6-(1-methylpyridin-1-ium-4-yl)-1H-1,2,4,5-tetrazine-3-thione?
2,4-dimethyl-6-(1-methylpyridin-1-ium-4-yl)-1H-1,2,4,5-tetrazine-3-thione has a molecular weight of 236.32 g/mol, XLogP of -0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-(1-methylpyridin-1-ium-4-yl)-1H-1,2,4,5-tetrazine-3-thione is sourced from PubChem (CID 101172539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).