2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;ethanol;4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine;methane;4-[4-(4-methylimidazol-1-yl)phenyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine;bis((2-methyl-4,5,6,7-tetrahydroindazol-3-yl)thiourea)

C90H112Br2F2N24O4S4 — CID 160715575

About 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;ethanol;4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine;methane;4-[4-(4-methylimidazol-1-yl)phenyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine;bis((2-methyl-4,5,6,7-tetrahydroindazol-3-yl)thiourea)

2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;ethanol;4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine;methane;4-[4-(4-methylimidazol-1-yl)phenyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine;bis((2-methyl-4,5,6,7-tetrahydroindazol-3-yl)thiourea) (PubChem CID 160715575) has the molecular formula C90H112Br2F2N24O4S4 and a molecular weight of 1920.12 g/mol. Its IUPAC name is 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;ethanol;4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine;methane;4-[4-(4-methylimidazol-1-yl)phenyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine;bis((2-methyl-4,5,6,7-tetrahydroindazol-3-yl)thiourea).

Molecular Properties

• Compound Name: 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;ethanol;4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine;methane;4-[4-(4-methylimidazol-1-yl)phenyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine;bis((2-methyl-4,5,6,7-tetrahydroindazol-3-yl)thiourea)
• PubChem CID: 160715575
• Molecular Formula: C90H112Br2F2N24O4S4
• Molecular Weight: 1920.12 g/mol
• Exact Mass: 1916.65
• IUPAC Name: 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;ethanol;4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine;methane;4-[4-(4-methylimidazol-1-yl)phenyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine;bis((2-methyl-4,5,6,7-tetrahydroindazol-3-yl)thiourea)
• SMILES: C.C.CCO.CCO.Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C)CCCC5)n3)cc2)cn1.Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C)CCCC5)n3)cc2F)cn1.Cc1cn(-c2ccc(C(=O)CBr)cc2)cn1.Cc1cn(-c2ccc(C(=O)CBr)cc2F)cn1.Cn1nc2c(c1NC(N)=S)CCCC2.Cn1nc2c(c1NC(N)=S)CCCC2
• InChI: InChI=1S/C21H21FN6S.C21H22N6S.C12H10BrFN2O.C12H11BrN2O.2C9H14N4S.2C2H6O.2CH4/c1-13-10-28(12-23-13)19-8-7-14(9-16(19)22)18-11-29-21(24-18)25-20-15-5-3-4-6-17(15)26-27(20)2;1-14-11-27(13-22-14)16-9-7-15(8-10-16)19-12-28-21(23-19)24-20-17-5-3-4-6-18(17)25-26(20)2;1-8-6-16(7-15-8)11-3-2-9(4-10(11)14)12(17)5-13;1-9-7-15(8-14-9)11-4-2-10(3-5-11)12(16)6-13;2*1-13-8(11-9(10)14)6-4-2-3-5-7(6)12-13;2*1-2-3;;/h7-12H,3-6H2,1-2H3,(H,24,25);7-13H,3-6H2,1-2H3,(H,23,24);2-4,6-7H,5H2,1H3;2-5,7-8H,6H2,1H3;2*2-5H2,1H3,(H3,10,11,14);2*3H,2H2,1H3;2*1H4
• InChIKey: RSKQWGRABBVZGW-UHFFFAOYSA-N
• XLogP: 18.29
• TPSA: 343.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1920.12
LogP ≤ 5	18.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;ethanol;4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine;methane;4-[4-(4-methylimidazol-1-yl)phenyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine;bis((2-methyl-4,5,6,7-tetrahydroindazol-3-yl)thiourea)?

The IUPAC name of 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;ethanol;4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine;methane;4-[4-(4-methylimidazol-1-yl)phenyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine;bis((2-methyl-4,5,6,7-tetrahydroindazol-3-yl)thiourea) (CID 160715575) is 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;ethanol;4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine;methane;4-[4-(4-methylimidazol-1-yl)phenyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine;bis((2-methyl-4,5,6,7-tetrahydroindazol-3-yl)thiourea).

What is the SMILES notation for 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;ethanol;4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine;methane;4-[4-(4-methylimidazol-1-yl)phenyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine;bis((2-methyl-4,5,6,7-tetrahydroindazol-3-yl)thiourea)?

The canonical SMILES for 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;ethanol;4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine;methane;4-[4-(4-methylimidazol-1-yl)phenyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine;bis((2-methyl-4,5,6,7-tetrahydroindazol-3-yl)thiourea) is C.C.CCO.CCO.Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C)CCCC5)n3)cc2)cn1.Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C)CCCC5)n3)cc2F)cn1.Cc1cn(-c2ccc(C(=O)CBr)cc2)cn1.Cc1cn(-c2ccc(C(=O)CBr)cc2F)cn1.Cn1nc2c(c1NC(N)=S)CCCC2.Cn1nc2c(c1NC(N)=S)CCCC2.

What is the InChIKey of 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;ethanol;4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine;methane;4-[4-(4-methylimidazol-1-yl)phenyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine;bis((2-methyl-4,5,6,7-tetrahydroindazol-3-yl)thiourea)?

The InChIKey is RSKQWGRABBVZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6S.C21H22N6S.C12H10BrFN2O.C12H11BrN2O.2C9H14N4S.2C2H6O.2CH4/c1-13-10-28(12-23-13)19-8-7-14(9-16(19)22)18-11-29-21(24-18)25-20-15-5-3-4-6-17(15)26-27(20)2;1-14-11-27(13-22-14)16-9-7-15(8-10-16)19-12-28-21(23-19)24-20-17-5-3-4-6-18(17)25-26(20)2;1-8-6-16(7-15-8)11-3-2-9(4-10(11)14)12(17)5-13;1-9-7-15(8-14-9)11-4-2-10(3-5-11)12(16)6-13;2*1-13-8(11-9(10)14)6-4-2-3-5-7(6)12-13;2*1-2-3;;/h7-12H,3-6H2,1-2H3,(H,24,25);7-13H,3-6H2,1-2H3,(H,23,24);2-4,6-7H,5H2,1H3;2-5,7-8H,6H2,1H3;2*2-5H2,1H3,(H3,10,11,14);2*3H,2H2,1H3;2*1H4.

What are the key properties of 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;ethanol;4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine;methane;4-[4-(4-methylimidazol-1-yl)phenyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine;bis((2-methyl-4,5,6,7-tetrahydroindazol-3-yl)thiourea)?

2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;ethanol;4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine;methane;4-[4-(4-methylimidazol-1-yl)phenyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine;bis((2-methyl-4,5,6,7-tetrahydroindazol-3-yl)thiourea) has a molecular weight of 1920.12 g/mol, XLogP of 18.29, 16 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;ethanol;4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine;methane;4-[4-(4-methylimidazol-1-yl)phenyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine;bis((2-methyl-4,5,6,7-tetrahydroindazol-3-yl)thiourea) is sourced from PubChem (CID 160715575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).