potassium;[2-(2-amino-5-fluoroanilino)-5-nitropyrimidin-4-yl] thiocyanate;tert-butyl N-(2-amino-4-fluorophenyl)carbamate;tert-butyl N-[4-fluoro-2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]phenyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;2,4-dichloro-5-nitropyrimidine;ethanol;[2-(6-fluorobenzimidazol-1-yl)-5-nitropyrimidin-4-yl] thiocyanate;trimethoxymethane;thiocyanate

C66H60Cl3F4KN28O18S5 — CID 159245607

About potassium;[2-(2-amino-5-fluoroanilino)-5-nitropyrimidin-4-yl] thiocyanate;tert-butyl N-(2-amino-4-fluorophenyl)carbamate;tert-butyl N-[4-fluoro-2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]phenyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;2,4-dichloro-5-nitropyrimidine;ethanol;[2-(6-fluorobenzimidazol-1-yl)-5-nitropyrimidin-4-yl] thiocyanate;trimethoxymethane;thiocyanate

potassium;[2-(2-amino-5-fluoroanilino)-5-nitropyrimidin-4-yl] thiocyanate;tert-butyl N-(2-amino-4-fluorophenyl)carbamate;tert-butyl N-[4-fluoro-2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]phenyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;2,4-dichloro-5-nitropyrimidine;ethanol;[2-(6-fluorobenzimidazol-1-yl)-5-nitropyrimidin-4-yl] thiocyanate;trimethoxymethane;thiocyanate (PubChem CID 159245607) has the molecular formula C66H60Cl3F4KN28O18S5 and a molecular weight of 1915.17 g/mol. Its IUPAC name is potassium;[2-(2-amino-5-fluoroanilino)-5-nitropyrimidin-4-yl] thiocyanate;tert-butyl N-(2-amino-4-fluorophenyl)carbamate;tert-butyl N-[4-fluoro-2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]phenyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;2,4-dichloro-5-nitropyrimidine;ethanol;[2-(6-fluorobenzimidazol-1-yl)-5-nitropyrimidin-4-yl] thiocyanate;trimethoxymethane;thiocyanate.

Molecular Properties

• Compound Name: potassium;[2-(2-amino-5-fluoroanilino)-5-nitropyrimidin-4-yl] thiocyanate;tert-butyl N-(2-amino-4-fluorophenyl)carbamate;tert-butyl N-[4-fluoro-2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]phenyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;2,4-dichloro-5-nitropyrimidine;ethanol;[2-(6-fluorobenzimidazol-1-yl)-5-nitropyrimidin-4-yl] thiocyanate;trimethoxymethane;thiocyanate
• PubChem CID: 159245607
• Molecular Formula: C66H60Cl3F4KN28O18S5
• Molecular Weight: 1915.17 g/mol
• Exact Mass: 1912.19
• IUPAC Name: potassium;[2-(2-amino-5-fluoroanilino)-5-nitropyrimidin-4-yl] thiocyanate;tert-butyl N-(2-amino-4-fluorophenyl)carbamate;tert-butyl N-[4-fluoro-2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]phenyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;2,4-dichloro-5-nitropyrimidine;ethanol;[2-(6-fluorobenzimidazol-1-yl)-5-nitropyrimidin-4-yl] thiocyanate;trimethoxymethane;thiocyanate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(F)cc1N.CC(C)(C)OC(=O)Nc1ccc(F)cc1Nc1ncc([N+](=O)[O-])c(SC#N)n1.CCO.COC(OC)OC.N#CSc1nc(-n2cnc3ccc(F)cc32)ncc1[N+](=O)[O-].N#CSc1nc(Cl)ncc1[N+](=O)[O-].N#CSc1nc(Nc2cc(F)ccc2N)ncc1[N+](=O)[O-].N#C[S-].O=[N+]([O-])c1cnc(Cl)nc1Cl.[K+]
• InChI: InChI=1S/C16H15FN6O4S.C12H5FN6O2S.C11H7FN6O2S.C11H15FN2O2.C5HClN4O2S.C4HCl2N3O2.C4H10O3.C2H6O.CHNS.K/c1-16(2,3)27-15(24)21-10-5-4-9(17)6-11(10)20-14-19-7-12(23(25)26)13(22-14)28-8-18;13-7-1-2-8-9(3-7)18(6-16-8)12-15-4-10(19(20)21)11(17-12)22-5-14;12-6-1-2-7(14)8(3-6)16-11-15-4-9(18(19)20)10(17-11)21-5-13;1-11(2,3)16-10(15)14-9-5-4-7(12)6-8(9)13;6-5-8-1-3(10(11)12)4(9-5)13-2-7;5-3-2(9(10)11)1-7-4(6)8-3;1-5-4(6-2)7-3;1-2-3;2-1-3;/h4-7H,1-3H3,(H,21,24)(H,19,20,22);1-4,6H;1-4H,14H2,(H,15,16,17);4-6H,13H2,1-3H3,(H,14,15);1H;1H;4H,1-3H3;3H,2H2,1H3;3H;/q;;;;;;;;;+1/p-1
• InChIKey: KUQKILMTNLXBGE-UHFFFAOYSA-M
• XLogP: 12.33
• TPSA: 682.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 44
• Rotatable Bonds: 19
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1915.17
LogP ≤ 5	12.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium;[2-(2-amino-5-fluoroanilino)-5-nitropyrimidin-4-yl] thiocyanate;tert-butyl N-(2-amino-4-fluorophenyl)carbamate;tert-butyl N-[4-fluoro-2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]phenyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;2,4-dichloro-5-nitropyrimidine;ethanol;[2-(6-fluorobenzimidazol-1-yl)-5-nitropyrimidin-4-yl] thiocyanate;trimethoxymethane;thiocyanate?

The IUPAC name of potassium;[2-(2-amino-5-fluoroanilino)-5-nitropyrimidin-4-yl] thiocyanate;tert-butyl N-(2-amino-4-fluorophenyl)carbamate;tert-butyl N-[4-fluoro-2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]phenyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;2,4-dichloro-5-nitropyrimidine;ethanol;[2-(6-fluorobenzimidazol-1-yl)-5-nitropyrimidin-4-yl] thiocyanate;trimethoxymethane;thiocyanate (CID 159245607) is potassium;[2-(2-amino-5-fluoroanilino)-5-nitropyrimidin-4-yl] thiocyanate;tert-butyl N-(2-amino-4-fluorophenyl)carbamate;tert-butyl N-[4-fluoro-2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]phenyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;2,4-dichloro-5-nitropyrimidine;ethanol;[2-(6-fluorobenzimidazol-1-yl)-5-nitropyrimidin-4-yl] thiocyanate;trimethoxymethane;thiocyanate.

What is the SMILES notation for potassium;[2-(2-amino-5-fluoroanilino)-5-nitropyrimidin-4-yl] thiocyanate;tert-butyl N-(2-amino-4-fluorophenyl)carbamate;tert-butyl N-[4-fluoro-2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]phenyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;2,4-dichloro-5-nitropyrimidine;ethanol;[2-(6-fluorobenzimidazol-1-yl)-5-nitropyrimidin-4-yl] thiocyanate;trimethoxymethane;thiocyanate?

The canonical SMILES for potassium;[2-(2-amino-5-fluoroanilino)-5-nitropyrimidin-4-yl] thiocyanate;tert-butyl N-(2-amino-4-fluorophenyl)carbamate;tert-butyl N-[4-fluoro-2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]phenyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;2,4-dichloro-5-nitropyrimidine;ethanol;[2-(6-fluorobenzimidazol-1-yl)-5-nitropyrimidin-4-yl] thiocyanate;trimethoxymethane;thiocyanate is CC(C)(C)OC(=O)Nc1ccc(F)cc1N.CC(C)(C)OC(=O)Nc1ccc(F)cc1Nc1ncc([N+](=O)[O-])c(SC#N)n1.CCO.COC(OC)OC.N#CSc1nc(-n2cnc3ccc(F)cc32)ncc1[N+](=O)[O-].N#CSc1nc(Cl)ncc1[N+](=O)[O-].N#CSc1nc(Nc2cc(F)ccc2N)ncc1[N+](=O)[O-].N#C[S-].O=[N+]([O-])c1cnc(Cl)nc1Cl.[K+].

What is the InChIKey of potassium;[2-(2-amino-5-fluoroanilino)-5-nitropyrimidin-4-yl] thiocyanate;tert-butyl N-(2-amino-4-fluorophenyl)carbamate;tert-butyl N-[4-fluoro-2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]phenyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;2,4-dichloro-5-nitropyrimidine;ethanol;[2-(6-fluorobenzimidazol-1-yl)-5-nitropyrimidin-4-yl] thiocyanate;trimethoxymethane;thiocyanate?

The InChIKey is KUQKILMTNLXBGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15FN6O4S.C12H5FN6O2S.C11H7FN6O2S.C11H15FN2O2.C5HClN4O2S.C4HCl2N3O2.C4H10O3.C2H6O.CHNS.K/c1-16(2,3)27-15(24)21-10-5-4-9(17)6-11(10)20-14-19-7-12(23(25)26)13(22-14)28-8-18;13-7-1-2-8-9(3-7)18(6-16-8)12-15-4-10(19(20)21)11(17-12)22-5-14;12-6-1-2-7(14)8(3-6)16-11-15-4-9(18(19)20)10(17-11)21-5-13;1-11(2,3)16-10(15)14-9-5-4-7(12)6-8(9)13;6-5-8-1-3(10(11)12)4(9-5)13-2-7;5-3-2(9(10)11)1-7-4(6)8-3;1-5-4(6-2)7-3;1-2-3;2-1-3;/h4-7H,1-3H3,(H,21,24)(H,19,20,22);1-4,6H;1-4H,14H2,(H,15,16,17);4-6H,13H2,1-3H3,(H,14,15);1H;1H;4H,1-3H3;3H,2H2,1H3;3H;/q;;;;;;;;;+1/p-1.

What are the key properties of potassium;[2-(2-amino-5-fluoroanilino)-5-nitropyrimidin-4-yl] thiocyanate;tert-butyl N-(2-amino-4-fluorophenyl)carbamate;tert-butyl N-[4-fluoro-2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]phenyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;2,4-dichloro-5-nitropyrimidine;ethanol;[2-(6-fluorobenzimidazol-1-yl)-5-nitropyrimidin-4-yl] thiocyanate;trimethoxymethane;thiocyanate?

potassium;[2-(2-amino-5-fluoroanilino)-5-nitropyrimidin-4-yl] thiocyanate;tert-butyl N-(2-amino-4-fluorophenyl)carbamate;tert-butyl N-[4-fluoro-2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]phenyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;2,4-dichloro-5-nitropyrimidine;ethanol;[2-(6-fluorobenzimidazol-1-yl)-5-nitropyrimidin-4-yl] thiocyanate;trimethoxymethane;thiocyanate has a molecular weight of 1915.17 g/mol, XLogP of 12.33, 19 rotatable bonds, 7 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;[2-(2-amino-5-fluoroanilino)-5-nitropyrimidin-4-yl] thiocyanate;tert-butyl N-(2-amino-4-fluorophenyl)carbamate;tert-butyl N-[4-fluoro-2-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]phenyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;2,4-dichloro-5-nitropyrimidine;ethanol;[2-(6-fluorobenzimidazol-1-yl)-5-nitropyrimidin-4-yl] thiocyanate;trimethoxymethane;thiocyanate is sourced from PubChem (CID 159245607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).