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

C72H97Br2FN18O4S3 — CID 159806721

IUPAC2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;ethanol;N-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine;bis((2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)thiourea);methane
SMILESC.C.CCO.CCO.CCn1nc2c(c1NC(N)=S)CCCC2.CCn1nc2c(c1NC(N)=S)CCCC2.CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)cc3)cs1)CCCC2.Cc1cn(-c2ccc(C(=O)CBr)cc2)cn1.Cc1cn(-c2ccc(C(=O)CBr)cc2F)cn1
InChIInChI=1S/C22H24N6S.C12H10BrFN2O.C12H11BrN2O.2C10H16N4S.2C2H6O.2CH4/c1-3-28-21(18-6-4-5-7-19(18)26-28)25-22-24-20(13-29-22)16-8-10-17(11-9-16)27-12-15(2)23-14-27;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*1-2-14-9(12-10(11)15)7-5-3-4-6-8(7)13-14;2*1-2-3;;/h8-14H,3-7H2,1-2H3,(H,24,25);2-4,6-7H,5H2,1H3;2-5,7-8H,6H2,1H3;2*2-6H2,1H3,(H3,11,12,15);2*3H,2H2,1H3;2*1H4
InChIKeyNKMKVEACHPMCNM-UHFFFAOYSA-N
MW1553.70 g/mol
LogP14.94
Rot. Bonds15

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

2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;ethanol;N-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine;bis((2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)thiourea);methane (PubChem CID 159806721) has the molecular formula C72H97Br2FN18O4S3 and a molecular weight of 1553.70 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;N-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine;bis((2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)thiourea);methane.

Molecular Properties

Compound Name2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;ethanol;N-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine;bis((2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)thiourea);methane
PubChem CID159806721
Molecular FormulaC72H97Br2FN18O4S3
Molecular Weight1553.70 g/mol
Exact Mass1550.55
IUPAC Name2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;ethanol;N-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine;bis((2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)thiourea);methane
SMILESC.C.CCO.CCO.CCn1nc2c(c1NC(N)=S)CCCC2.CCn1nc2c(c1NC(N)=S)CCCC2.CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)cc3)cs1)CCCC2.Cc1cn(-c2ccc(C(=O)CBr)cc2)cn1.Cc1cn(-c2ccc(C(=O)CBr)cc2F)cn1
InChIInChI=1S/C22H24N6S.C12H10BrFN2O.C12H11BrN2O.2C10H16N4S.2C2H6O.2CH4/c1-3-28-21(18-6-4-5-7-19(18)26-28)25-22-24-20(13-29-22)16-8-10-17(11-9-16)27-12-15(2)23-14-27;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*1-2-14-9(12-10(11)15)7-5-3-4-6-8(7)13-14;2*1-2-3;;/h8-14H,3-7H2,1-2H3,(H,24,25);2-4,6-7H,5H2,1H3;2-5,7-8H,6H2,1H3;2*2-6H2,1H3,(H3,11,12,15);2*3H,2H2,1H3;2*1H4
InChIKeyNKMKVEACHPMCNM-UHFFFAOYSA-N
XLogP14.94
TPSA282.54 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001553.70
LogP ≤ 514.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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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;N-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine;bis((2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)thiourea);methane?
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;N-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine;bis((2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)thiourea);methane (CID 159806721) is 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;ethanol;N-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine;bis((2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)thiourea);methane.
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;N-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine;bis((2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)thiourea);methane?
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;N-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine;bis((2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)thiourea);methane is C.C.CCO.CCO.CCn1nc2c(c1NC(N)=S)CCCC2.CCn1nc2c(c1NC(N)=S)CCCC2.CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)cc3)cs1)CCCC2.Cc1cn(-c2ccc(C(=O)CBr)cc2)cn1.Cc1cn(-c2ccc(C(=O)CBr)cc2F)cn1.
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;N-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine;bis((2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)thiourea);methane?
The InChIKey is NKMKVEACHPMCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6S.C12H10BrFN2O.C12H11BrN2O.2C10H16N4S.2C2H6O.2CH4/c1-3-28-21(18-6-4-5-7-19(18)26-28)25-22-24-20(13-29-22)16-8-10-17(11-9-16)27-12-15(2)23-14-27;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*1-2-14-9(12-10(11)15)7-5-3-4-6-8(7)13-14;2*1-2-3;;/h8-14H,3-7H2,1-2H3,(H,24,25);2-4,6-7H,5H2,1H3;2-5,7-8H,6H2,1H3;2*2-6H2,1H3,(H3,11,12,15);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;N-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine;bis((2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)thiourea);methane?
2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;2-bromo-1-[4-(4-methylimidazol-1-yl)phenyl]ethanone;ethanol;N-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine;bis((2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)thiourea);methane has a molecular weight of 1553.70 g/mol, XLogP of 14.94, 15 rotatable bonds, 7 hydrogen bond donors, and 21 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;N-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)-4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine;bis((2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)thiourea);methane is sourced from PubChem (CID 159806721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).