acetonitrile;carbon dioxide;2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-fluoro-N-methyl-4-[(1-methylcyclobutyl)amino]benzamide;2-isocyano-5-isothiocyanato-3-methylpyridine;methane;triiodide

C46H47F2I3N11O5S2- — CID 158381916

IUPACacetonitrile;carbon dioxide;2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-fluoro-N-methyl-4-[(1-methylcyclobutyl)amino]benzamide;2-isocyano-5-isothiocyanato-3-methylpyridine;methane;triiodide
SMILESC.CC#N.CNC(=O)c1ccc(NC2(C)CCC2)cc1F.I[I-]I.O=C=O.[C-]#[N+]c1ncc(N2C(=O)C3(CCC3)N(c3ccc(C(=O)NC)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ncc(N=C=S)cc1C
InChIInChI=1S/C21H18FN5O2S.C13H17FN2O.C8H5N3S.C2H3N.CO2.CH4.I3/c1-12-9-14(11-25-17(12)23-2)26-19(29)21(7-4-8-21)27(20(26)30)13-5-6-15(16(22)10-13)18(28)24-3;1-13(6-3-7-13)16-9-4-5-10(11(14)8-9)12(17)15-2;1-6-3-7(11-5-12)4-10-8(6)9-2;1-2-3;2-1-3;;1-3-2/h5-6,9-11H,4,7-8H2,1,3H3,(H,24,28);4-5,8,16H,3,6-7H2,1-2H3,(H,15,17);3-4H,1H3;1H3;;1H4;/q;;;;;;-1
InChIKeyMBPBBFWUALPAFV-UHFFFAOYSA-N
MW1316.80 g/mol
LogP8.07
Rot. Bonds7

About acetonitrile;carbon dioxide;2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-fluoro-N-methyl-4-[(1-methylcyclobutyl)amino]benzamide;2-isocyano-5-isothiocyanato-3-methylpyridine;methane;triiodide

acetonitrile;carbon dioxide;2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-fluoro-N-methyl-4-[(1-methylcyclobutyl)amino]benzamide;2-isocyano-5-isothiocyanato-3-methylpyridine;methane;triiodide (PubChem CID 158381916) has the molecular formula C46H47F2I3N11O5S2- and a molecular weight of 1316.80 g/mol. Its IUPAC name is acetonitrile;carbon dioxide;2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-fluoro-N-methyl-4-[(1-methylcyclobutyl)amino]benzamide;2-isocyano-5-isothiocyanato-3-methylpyridine;methane;triiodide.

Molecular Properties

Compound Nameacetonitrile;carbon dioxide;2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-fluoro-N-methyl-4-[(1-methylcyclobutyl)amino]benzamide;2-isocyano-5-isothiocyanato-3-methylpyridine;methane;triiodide
PubChem CID158381916
Molecular FormulaC46H47F2I3N11O5S2-
Molecular Weight1316.80 g/mol
Exact Mass1316.03
IUPAC Nameacetonitrile;carbon dioxide;2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-fluoro-N-methyl-4-[(1-methylcyclobutyl)amino]benzamide;2-isocyano-5-isothiocyanato-3-methylpyridine;methane;triiodide
SMILESC.CC#N.CNC(=O)c1ccc(NC2(C)CCC2)cc1F.I[I-]I.O=C=O.[C-]#[N+]c1ncc(N2C(=O)C3(CCC3)N(c3ccc(C(=O)NC)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ncc(N=C=S)cc1C
InChIInChI=1S/C21H18FN5O2S.C13H17FN2O.C8H5N3S.C2H3N.CO2.CH4.I3/c1-12-9-14(11-25-17(12)23-2)26-19(29)21(7-4-8-21)27(20(26)30)13-5-6-15(16(22)10-13)18(28)24-3;1-13(6-3-7-13)16-9-4-5-10(11(14)8-9)12(17)15-2;1-6-3-7(11-5-12)4-10-8(6)9-2;1-2-3;2-1-3;;1-3-2/h5-6,9-11H,4,7-8H2,1,3H3,(H,24,28);4-5,8,16H,3,6-7H2,1-2H3,(H,15,17);3-4H,1H3;1H3;;1H4;/q;;;;;;-1
InChIKeyMBPBBFWUALPAFV-UHFFFAOYSA-N
XLogP8.07
TPSA198.57 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001316.80
LogP ≤ 58.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze acetonitrile;carbon dioxide;2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-fluoro-N-methyl-4-[(1-methylcyclobutyl)amino]benzamide;2-isocyano-5-isothiocyanato-3-methylpyridine;methane;triiodide with MolForge

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Related Compounds

4-[(1-cyanocyclobutyl)amino]-2-fluoro-N-methylbenzamide;2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-isocyano-5-isothiocyanato-3-methylpyridine
CID 167582144
2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carbonyl chloride;2-isocyano-5-isothiocyanato-3-methylpyridine;methane;hydrochloride
CID 159281072
2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;7-(6-isocyano-5-methyl-3-pyridinyl)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
CID 162070205
2-fluoro-4-[2-(6-isocyano-5-methyl-3-pyridinyl)-1-oxo-3-sulfanylidene-2,4-diazadispiro[4.1.57.35]pentadecan-4-yl]-N-methylbenzamide
CID 146974667
2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-propan-2-ylbenzamide
CID 147302326
1,2-diisocyano-4-isothiocyanatobenzene;4-[7-(3,4-diisocyanophenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide;2-fluoro-4-[(1-isocyanocyclobutyl)amino]-N-methylbenzamide
CID 157117724
2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-pyridin-3-ylbenzamide
CID 146809122
2-fluoro-N-(furan-2-ylmethyl)-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]benzamide
CID 149466178
2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-[(Z)-2-methylidene-4-(methylideneamino)but-3-enyl]benzamide
CID 157408132
2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-(2-pyridin-2-ylethyl)benzamide
CID 147444091
2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 161258807
2-amino-2-methylpropanoic acid;4-bromo-2-fluoro-N-methylbenzamide;4-(tert-butylamino)-2-fluoro-N-methylbenzamide;bis(carbon dioxide);2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;2-fluoro-N-methyl-4-(propan-2-ylamino)benzamide;1-isocyano-4-isothiocyanato-2-methylbenzene;methane
CID 159792181

Frequently Asked Questions

What is the IUPAC name of acetonitrile;carbon dioxide;2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-fluoro-N-methyl-4-[(1-methylcyclobutyl)amino]benzamide;2-isocyano-5-isothiocyanato-3-methylpyridine;methane;triiodide?
The IUPAC name of acetonitrile;carbon dioxide;2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-fluoro-N-methyl-4-[(1-methylcyclobutyl)amino]benzamide;2-isocyano-5-isothiocyanato-3-methylpyridine;methane;triiodide (CID 158381916) is acetonitrile;carbon dioxide;2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-fluoro-N-methyl-4-[(1-methylcyclobutyl)amino]benzamide;2-isocyano-5-isothiocyanato-3-methylpyridine;methane;triiodide.
What is the SMILES notation for acetonitrile;carbon dioxide;2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-fluoro-N-methyl-4-[(1-methylcyclobutyl)amino]benzamide;2-isocyano-5-isothiocyanato-3-methylpyridine;methane;triiodide?
The canonical SMILES for acetonitrile;carbon dioxide;2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-fluoro-N-methyl-4-[(1-methylcyclobutyl)amino]benzamide;2-isocyano-5-isothiocyanato-3-methylpyridine;methane;triiodide is C.CC#N.CNC(=O)c1ccc(NC2(C)CCC2)cc1F.I[I-]I.O=C=O.[C-]#[N+]c1ncc(N2C(=O)C3(CCC3)N(c3ccc(C(=O)NC)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ncc(N=C=S)cc1C.
What is the InChIKey of acetonitrile;carbon dioxide;2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-fluoro-N-methyl-4-[(1-methylcyclobutyl)amino]benzamide;2-isocyano-5-isothiocyanato-3-methylpyridine;methane;triiodide?
The InChIKey is MBPBBFWUALPAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2S.C13H17FN2O.C8H5N3S.C2H3N.CO2.CH4.I3/c1-12-9-14(11-25-17(12)23-2)26-19(29)21(7-4-8-21)27(20(26)30)13-5-6-15(16(22)10-13)18(28)24-3;1-13(6-3-7-13)16-9-4-5-10(11(14)8-9)12(17)15-2;1-6-3-7(11-5-12)4-10-8(6)9-2;1-2-3;2-1-3;;1-3-2/h5-6,9-11H,4,7-8H2,1,3H3,(H,24,28);4-5,8,16H,3,6-7H2,1-2H3,(H,15,17);3-4H,1H3;1H3;;1H4;/q;;;;;;-1.
What are the key properties of acetonitrile;carbon dioxide;2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-fluoro-N-methyl-4-[(1-methylcyclobutyl)amino]benzamide;2-isocyano-5-isothiocyanato-3-methylpyridine;methane;triiodide?
acetonitrile;carbon dioxide;2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-fluoro-N-methyl-4-[(1-methylcyclobutyl)amino]benzamide;2-isocyano-5-isothiocyanato-3-methylpyridine;methane;triiodide has a molecular weight of 1316.80 g/mol, XLogP of 8.07, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;carbon dioxide;2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-fluoro-N-methyl-4-[(1-methylcyclobutyl)amino]benzamide;2-isocyano-5-isothiocyanato-3-methylpyridine;methane;triiodide is sourced from PubChem (CID 158381916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).