2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-thiopyran-3,5-dicarbonitrile iodide

C14H13IN4S — CID 44656423

IUPAC2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-thiopyran-3,5-dicarbonitrile iodide
SMILESCC1=C(C#N)C(c2ccc[n+](C)c2)C(C#N)=C(N)S1.[I-]
InChIInChI=1S/C14H13N4S.HI/c1-9-11(6-15)13(12(7-16)14(17)19-9)10-4-3-5-18(2)8-10;/h3-5,8,13H,17H2,1-2H3;1H/q+1;/p-1
InChIKeyAFZMEQGSHBYSTR-UHFFFAOYSA-M
MW396.26 g/mol
LogP-1.16
Rot. Bonds1

About 2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-thiopyran-3,5-dicarbonitrile iodide

2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-thiopyran-3,5-dicarbonitrile iodide (PubChem CID 44656423) has the molecular formula C14H13IN4S and a molecular weight of 396.26 g/mol. Its IUPAC name is 2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-thiopyran-3,5-dicarbonitrile iodide.

Molecular Properties

Compound Name2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-thiopyran-3,5-dicarbonitrile iodide
PubChem CID44656423
Molecular FormulaC14H13IN4S
Molecular Weight396.26 g/mol
Exact Mass395.99
IUPAC Name2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-thiopyran-3,5-dicarbonitrile iodide
SMILESCC1=C(C#N)C(c2ccc[n+](C)c2)C(C#N)=C(N)S1.[I-]
InChIInChI=1S/C14H13N4S.HI/c1-9-11(6-15)13(12(7-16)14(17)19-9)10-4-3-5-18(2)8-10;/h3-5,8,13H,17H2,1-2H3;1H/q+1;/p-1
InChIKeyAFZMEQGSHBYSTR-UHFFFAOYSA-M
XLogP-1.16
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-6-amino-2-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile iodide
CID 90486012
(4S)-5-acetyl-2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile
CID 40534664
2,6-diamino-4-pyridin-3-yl-4H-thiopyran-3,5-dicarbonitrile
CID 604802
(4S)-2-amino-7-hydroxy-4-(1-methylpyridin-1-ium-3-yl)-4H-chromene-3-carbonitrile
CID 915024
2,6-diamino-4-(4-phenylphenyl)-4H-thiopyran-3,5-dicarbonitrile
CID 689281
2,6-diamino-4-(4-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile
CID 815709
2,6-diamino-4-[4-(dimethylamino)phenyl]-4H-thiopyran-3,5-dicarbonitrile
CID 3625484
2,6-diamino-4-(3-phenoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
CID 825714
2,6-diamino-4-naphthalen-1-yl-4H-thiopyran-3,5-dicarbonitrile
CID 600800
2,6-diamino-4-(2,5-difluorophenyl)-4H-thiopyran-3,5-dicarbonitrile
CID 781504
(3S,4R)-6-amino-2-imino-4-phenyl-3,4-dihydrothiopyran-3,5-dicarbonitrile
CID 7068901
2,6-diamino-4-(3-methoxy-4-propan-2-yloxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
CID 4975154

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-thiopyran-3,5-dicarbonitrile iodide?
The IUPAC name of 2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-thiopyran-3,5-dicarbonitrile iodide (CID 44656423) is 2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-thiopyran-3,5-dicarbonitrile iodide.
What is the SMILES notation for 2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-thiopyran-3,5-dicarbonitrile iodide?
The canonical SMILES for 2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-thiopyran-3,5-dicarbonitrile iodide is CC1=C(C#N)C(c2ccc[n+](C)c2)C(C#N)=C(N)S1.[I-].
What is the InChIKey of 2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-thiopyran-3,5-dicarbonitrile iodide?
The InChIKey is AFZMEQGSHBYSTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13N4S.HI/c1-9-11(6-15)13(12(7-16)14(17)19-9)10-4-3-5-18(2)8-10;/h3-5,8,13H,17H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-thiopyran-3,5-dicarbonitrile iodide?
2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-thiopyran-3,5-dicarbonitrile iodide has a molecular weight of 396.26 g/mol, XLogP of -1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-thiopyran-3,5-dicarbonitrile iodide is sourced from PubChem (CID 44656423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).