1,3-dideuterio-5-isocyano-2-isothiocyanato-4-(trifluoromethyl)benzene;4-[3-(2,6-dideuterio-4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide;2,6-dideuterio-4-isocyano-3-(trifluoromethyl)aniline;4-isocyano-3-(trifluoromethyl)aniline;thiocarbonyl dichloride;hydrate

C47H34Cl2F10N10O3S3 — CID 161305488

IUPAC1,3-dideuterio-5-isocyano-2-isothiocyanato-4-(trifluoromethyl)benzene;4-[3-(2,6-dideuterio-4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide;2,6-dideuterio-4-isocyano-3-(trifluoromethyl)aniline;4-isocyano-3-(trifluoromethyl)aniline;thiocarbonyl dichloride;hydrate
SMILESO.S=C(Cl)Cl.[2H]c1cc([N+]#[C-])c(C(F)(F)F)c([2H])c1N.[2H]c1cc([N+]#[C-])c(C(F)(F)F)c([2H])c1N=C=S.[2H]c1cc([N+]#[C-])c(C)c([2H])c1N1C(=O)C(C)(C)N(c2ccc(C(=O)NC)c(F)c2)C1=S.[C-]#[N+]c1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C21H19FN4O2S.C9H3F3N2S.2C8H5F3N2.CCl2S.H2O/c1-12-10-13(7-9-17(12)23-4)25-19(28)21(2,3)26(20(25)29)14-6-8-15(16(22)11-14)18(27)24-5;1-13-8-3-2-6(14-5-15)4-7(8)9(10,11)12;2*1-13-7-3-2-5(12)4-6(7)8(9,10)11;2-1(3)4;/h6-11H,1-3,5H3,(H,24,27);2-4H;2*2-4H,12H2;;1H2/i7D,10D;2*2D,4D;;;
InChIKeyCOSBMGCPQDPXSA-PEPREWDDSA-N
MW1149.98 g/mol
LogP14.55
Rot. Bonds4

About 1,3-dideuterio-5-isocyano-2-isothiocyanato-4-(trifluoromethyl)benzene;4-[3-(2,6-dideuterio-4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide;2,6-dideuterio-4-isocyano-3-(trifluoromethyl)aniline;4-isocyano-3-(trifluoromethyl)aniline;thiocarbonyl dichloride;hydrate

1,3-dideuterio-5-isocyano-2-isothiocyanato-4-(trifluoromethyl)benzene;4-[3-(2,6-dideuterio-4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide;2,6-dideuterio-4-isocyano-3-(trifluoromethyl)aniline;4-isocyano-3-(trifluoromethyl)aniline;thiocarbonyl dichloride;hydrate (PubChem CID 161305488) has the molecular formula C47H34Cl2F10N10O3S3 and a molecular weight of 1149.98 g/mol. Its IUPAC name is 1,3-dideuterio-5-isocyano-2-isothiocyanato-4-(trifluoromethyl)benzene;4-[3-(2,6-dideuterio-4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide;2,6-dideuterio-4-isocyano-3-(trifluoromethyl)aniline;4-isocyano-3-(trifluoromethyl)aniline;thiocarbonyl dichloride;hydrate.

Molecular Properties

Compound Name1,3-dideuterio-5-isocyano-2-isothiocyanato-4-(trifluoromethyl)benzene;4-[3-(2,6-dideuterio-4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide;2,6-dideuterio-4-isocyano-3-(trifluoromethyl)aniline;4-isocyano-3-(trifluoromethyl)aniline;thiocarbonyl dichloride;hydrate
PubChem CID161305488
Molecular FormulaC47H34Cl2F10N10O3S3
Molecular Weight1149.98 g/mol
Exact Mass1148.16
IUPAC Name1,3-dideuterio-5-isocyano-2-isothiocyanato-4-(trifluoromethyl)benzene;4-[3-(2,6-dideuterio-4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide;2,6-dideuterio-4-isocyano-3-(trifluoromethyl)aniline;4-isocyano-3-(trifluoromethyl)aniline;thiocarbonyl dichloride;hydrate
SMILESO.S=C(Cl)Cl.[2H]c1cc([N+]#[C-])c(C(F)(F)F)c([2H])c1N.[2H]c1cc([N+]#[C-])c(C(F)(F)F)c([2H])c1N=C=S.[2H]c1cc([N+]#[C-])c(C)c([2H])c1N1C(=O)C(C)(C)N(c2ccc(C(=O)NC)c(F)c2)C1=S.[C-]#[N+]c1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C21H19FN4O2S.C9H3F3N2S.2C8H5F3N2.CCl2S.H2O/c1-12-10-13(7-9-17(12)23-4)25-19(28)21(2,3)26(20(25)29)14-6-8-15(16(22)11-14)18(27)24-5;1-13-8-3-2-6(14-5-15)4-7(8)9(10,11)12;2*1-13-7-3-2-5(12)4-6(7)8(9,10)11;2-1(3)4;/h6-11H,1-3,5H3,(H,24,27);2-4H;2*2-4H,12H2;;1H2/i7D,10D;2*2D,4D;;;
InChIKeyCOSBMGCPQDPXSA-PEPREWDDSA-N
XLogP14.55
TPSA165.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001149.98
LogP ≤ 514.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,3-dideuterio-5-isocyano-2-isothiocyanato-4-(trifluoromethyl)benzene;4-[3-(2,6-dideuterio-4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide;2,6-dideuterio-4-isocyano-3-(trifluoromethyl)aniline;4-isocyano-3-(trifluoromethyl)aniline;thiocarbonyl dichloride;hydrate with MolForge

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Related Compounds

2-deuterio-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;N-(deuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;3,5-dideuterio-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide;3,5-dideuterio-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;4-[3-(2,6-dideuterio-4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-(trideuteriomethyl)benzamide;N-(dideuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide
CID 161447154
2-fluoro-4-[3-[4-isocyano-3-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide
CID 159752792
1-(4-aminophenyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 59296542
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
2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-7,7,9,9-tetramethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-N-methylbenzamide
CID 158329778
2-deuterio-N-(deuteriomethyl)-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]benzamide;2-deuterio-N-(dideuteriomethyl)-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]benzamide;3,5-dideuterio-4-[7-(2,6-dideuterio-4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide;3,5-dideuterio-4-[7-(2,6-dideuterio-4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(trideuteriomethyl)benzamide;4-[7-(2,6-dideuterio-4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide;2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-(trideuteriomethyl)benzamide
CID 159425602
3,5-dideuterio-2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide
CID 158812291
2-deuterio-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-(trideuteriomethyl)benzamide;N-(deuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;N-(deuteriomethyl)-2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]benzamide;N-(dideuteriomethyl)-2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide;N-(dideuteriomethyl)-2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]benzamide;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(trideuteriomethyl)benzamide;2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-(trideuteriomethyl)benzamide
CID 161343907
4-[3-[4-cyano-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
CID 162559717
carbanide;2-(3-fluoro-4-formyloxyanilino)-2-methylpropanoic acid;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzoic acid;1-isocyano-4-isothiocyanato-2-methylbenzene;methane;hydrofluoride
CID 160811156
5-amino-3-(trifluoromethyl)pyridine-2-carbonitrile;methyl 4-(2-cyanopropan-2-ylamino)-2-fluorobenzoate;methyl 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate;thiocarbonyl dichloride
CID 162088134
4-[(3-cyanooxolan-3-yl)amino]-2-fluoro-N-methylbenzamide;deuterio(fluoro)methane;1-isocyano-4-isothiocyanato-2-(trifluoromethyl)benzene
CID 160610133

Frequently Asked Questions

What is the IUPAC name of 1,3-dideuterio-5-isocyano-2-isothiocyanato-4-(trifluoromethyl)benzene;4-[3-(2,6-dideuterio-4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide;2,6-dideuterio-4-isocyano-3-(trifluoromethyl)aniline;4-isocyano-3-(trifluoromethyl)aniline;thiocarbonyl dichloride;hydrate?
The IUPAC name of 1,3-dideuterio-5-isocyano-2-isothiocyanato-4-(trifluoromethyl)benzene;4-[3-(2,6-dideuterio-4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide;2,6-dideuterio-4-isocyano-3-(trifluoromethyl)aniline;4-isocyano-3-(trifluoromethyl)aniline;thiocarbonyl dichloride;hydrate (CID 161305488) is 1,3-dideuterio-5-isocyano-2-isothiocyanato-4-(trifluoromethyl)benzene;4-[3-(2,6-dideuterio-4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide;2,6-dideuterio-4-isocyano-3-(trifluoromethyl)aniline;4-isocyano-3-(trifluoromethyl)aniline;thiocarbonyl dichloride;hydrate.
What is the SMILES notation for 1,3-dideuterio-5-isocyano-2-isothiocyanato-4-(trifluoromethyl)benzene;4-[3-(2,6-dideuterio-4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide;2,6-dideuterio-4-isocyano-3-(trifluoromethyl)aniline;4-isocyano-3-(trifluoromethyl)aniline;thiocarbonyl dichloride;hydrate?
The canonical SMILES for 1,3-dideuterio-5-isocyano-2-isothiocyanato-4-(trifluoromethyl)benzene;4-[3-(2,6-dideuterio-4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide;2,6-dideuterio-4-isocyano-3-(trifluoromethyl)aniline;4-isocyano-3-(trifluoromethyl)aniline;thiocarbonyl dichloride;hydrate is O.S=C(Cl)Cl.[2H]c1cc([N+]#[C-])c(C(F)(F)F)c([2H])c1N.[2H]c1cc([N+]#[C-])c(C(F)(F)F)c([2H])c1N=C=S.[2H]c1cc([N+]#[C-])c(C)c([2H])c1N1C(=O)C(C)(C)N(c2ccc(C(=O)NC)c(F)c2)C1=S.[C-]#[N+]c1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 1,3-dideuterio-5-isocyano-2-isothiocyanato-4-(trifluoromethyl)benzene;4-[3-(2,6-dideuterio-4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide;2,6-dideuterio-4-isocyano-3-(trifluoromethyl)aniline;4-isocyano-3-(trifluoromethyl)aniline;thiocarbonyl dichloride;hydrate?
The InChIKey is COSBMGCPQDPXSA-PEPREWDDSA-N. The full InChI is InChI=1S/C21H19FN4O2S.C9H3F3N2S.2C8H5F3N2.CCl2S.H2O/c1-12-10-13(7-9-17(12)23-4)25-19(28)21(2,3)26(20(25)29)14-6-8-15(16(22)11-14)18(27)24-5;1-13-8-3-2-6(14-5-15)4-7(8)9(10,11)12;2*1-13-7-3-2-5(12)4-6(7)8(9,10)11;2-1(3)4;/h6-11H,1-3,5H3,(H,24,27);2-4H;2*2-4H,12H2;;1H2/i7D,10D;2*2D,4D;;;.
What are the key properties of 1,3-dideuterio-5-isocyano-2-isothiocyanato-4-(trifluoromethyl)benzene;4-[3-(2,6-dideuterio-4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide;2,6-dideuterio-4-isocyano-3-(trifluoromethyl)aniline;4-isocyano-3-(trifluoromethyl)aniline;thiocarbonyl dichloride;hydrate?
1,3-dideuterio-5-isocyano-2-isothiocyanato-4-(trifluoromethyl)benzene;4-[3-(2,6-dideuterio-4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide;2,6-dideuterio-4-isocyano-3-(trifluoromethyl)aniline;4-isocyano-3-(trifluoromethyl)aniline;thiocarbonyl dichloride;hydrate has a molecular weight of 1149.98 g/mol, XLogP of 14.55, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dideuterio-5-isocyano-2-isothiocyanato-4-(trifluoromethyl)benzene;4-[3-(2,6-dideuterio-4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide;2,6-dideuterio-4-isocyano-3-(trifluoromethyl)aniline;4-isocyano-3-(trifluoromethyl)aniline;thiocarbonyl dichloride;hydrate is sourced from PubChem (CID 161305488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).