1-(5-bromo-2-pyridinyl)-3-[2-[2-(diethoxyphosphorylmethoxy)-6-methylphenyl]ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-fluoro-6-hydroxyphenyl)ethyl]thiourea;diethoxyphosphorylmethyl trifluoromethanesulfonate;methane;trichloroborane

C59H81BBr3Cl3F5N9O12P2S4 — CID 158613661

IUPAC1-(5-bromo-2-pyridinyl)-3-[2-[2-(diethoxyphosphorylmethoxy)-6-methylphenyl]ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-fluoro-6-hydroxyphenyl)ethyl]thiourea;diethoxyphosphorylmethyl trifluoromethanesulfonate;methane;trichloroborane
SMILESC.C.C.CCOP(=O)(COS(=O)(=O)C(F)(F)F)OCC.CCOP(=O)(COc1cccc(C)c1CCNC(=S)Nc1ccc(Br)cn1)OCC.CCOc1cccc(F)c1CCNC(=S)Nc1ccc(Br)cn1.ClB(Cl)Cl.Oc1cccc(F)c1CCNC(=S)Nc1ccc(Br)cn1
InChIInChI=1S/C20H27BrN3O4PS.C16H17BrFN3OS.C14H13BrFN3OS.C6H12F3O6PS.3CH4.BCl3/c1-4-27-29(25,28-5-2)14-26-18-8-6-7-15(3)17(18)11-12-22-20(30)24-19-10-9-16(21)13-23-19;1-2-22-14-5-3-4-13(18)12(14)8-9-19-16(23)21-15-7-6-11(17)10-20-15;15-9-4-5-13(18-8-9)19-14(21)17-7-6-10-11(16)2-1-3-12(10)20;1-3-13-16(10,14-4-2)5-15-17(11,12)6(7,8)9;;;;2-1(3)4/h6-10,13H,4-5,11-12,14H2,1-3H3,(H2,22,23,24,30);3-7,10H,2,8-9H2,1H3,(H2,19,20,21,23);1-5,8,20H,6-7H2,(H2,17,18,19,21);3-5H2,1-2H3;3*1H4;
InChIKeyHXDHTOFVCNRVIM-UHFFFAOYSA-N
MW1750.44 g/mol
LogP18.09
Rot. Bonds28

About 1-(5-bromo-2-pyridinyl)-3-[2-[2-(diethoxyphosphorylmethoxy)-6-methylphenyl]ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-fluoro-6-hydroxyphenyl)ethyl]thiourea;diethoxyphosphorylmethyl trifluoromethanesulfonate;methane;trichloroborane

1-(5-bromo-2-pyridinyl)-3-[2-[2-(diethoxyphosphorylmethoxy)-6-methylphenyl]ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-fluoro-6-hydroxyphenyl)ethyl]thiourea;diethoxyphosphorylmethyl trifluoromethanesulfonate;methane;trichloroborane (PubChem CID 158613661) has the molecular formula C59H81BBr3Cl3F5N9O12P2S4 and a molecular weight of 1750.44 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[2-[2-(diethoxyphosphorylmethoxy)-6-methylphenyl]ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-fluoro-6-hydroxyphenyl)ethyl]thiourea;diethoxyphosphorylmethyl trifluoromethanesulfonate;methane;trichloroborane.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[2-[2-(diethoxyphosphorylmethoxy)-6-methylphenyl]ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-fluoro-6-hydroxyphenyl)ethyl]thiourea;diethoxyphosphorylmethyl trifluoromethanesulfonate;methane;trichloroborane
PubChem CID158613661
Molecular FormulaC59H81BBr3Cl3F5N9O12P2S4
Molecular Weight1750.44 g/mol
Exact Mass1745.10
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[2-[2-(diethoxyphosphorylmethoxy)-6-methylphenyl]ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-fluoro-6-hydroxyphenyl)ethyl]thiourea;diethoxyphosphorylmethyl trifluoromethanesulfonate;methane;trichloroborane
SMILESC.C.C.CCOP(=O)(COS(=O)(=O)C(F)(F)F)OCC.CCOP(=O)(COc1cccc(C)c1CCNC(=S)Nc1ccc(Br)cn1)OCC.CCOc1cccc(F)c1CCNC(=S)Nc1ccc(Br)cn1.ClB(Cl)Cl.Oc1cccc(F)c1CCNC(=S)Nc1ccc(Br)cn1
InChIInChI=1S/C20H27BrN3O4PS.C16H17BrFN3OS.C14H13BrFN3OS.C6H12F3O6PS.3CH4.BCl3/c1-4-27-29(25,28-5-2)14-26-18-8-6-7-15(3)17(18)11-12-22-20(30)24-19-10-9-16(21)13-23-19;1-2-22-14-5-3-4-13(18)12(14)8-9-19-16(23)21-15-7-6-11(17)10-20-15;15-9-4-5-13(18-8-9)19-14(21)17-7-6-10-11(16)2-1-3-12(10)20;1-3-13-16(10,14-4-2)5-15-17(11,12)6(7,8)9;;;;2-1(3)4/h6-10,13H,4-5,11-12,14H2,1-3H3,(H2,22,23,24,30);3-7,10H,2,8-9H2,1H3,(H2,19,20,21,23);1-5,8,20H,6-7H2,(H2,17,18,19,21);3-5H2,1-2H3;3*1H4;
InChIKeyHXDHTOFVCNRVIM-UHFFFAOYSA-N
XLogP18.09
TPSA263.97 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001750.44
LogP ≤ 518.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 1-(5-bromo-2-pyridinyl)-3-[2-[2-(diethoxyphosphorylmethoxy)-6-methylphenyl]ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-fluoro-6-hydroxyphenyl)ethyl]thiourea;diethoxyphosphorylmethyl trifluoromethanesulfonate;methane;trichloroborane with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-[2-(diethoxyphosphorylmethoxy)-6-methylphenyl]ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-fluoro-6-hydroxyphenyl)ethyl]thiourea;diethoxyphosphorylmethyl trifluoromethanesulfonate;methane;trichloroborane?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-[2-(diethoxyphosphorylmethoxy)-6-methylphenyl]ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-fluoro-6-hydroxyphenyl)ethyl]thiourea;diethoxyphosphorylmethyl trifluoromethanesulfonate;methane;trichloroborane (CID 158613661) is 1-(5-bromo-2-pyridinyl)-3-[2-[2-(diethoxyphosphorylmethoxy)-6-methylphenyl]ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-fluoro-6-hydroxyphenyl)ethyl]thiourea;diethoxyphosphorylmethyl trifluoromethanesulfonate;methane;trichloroborane.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[2-[2-(diethoxyphosphorylmethoxy)-6-methylphenyl]ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-fluoro-6-hydroxyphenyl)ethyl]thiourea;diethoxyphosphorylmethyl trifluoromethanesulfonate;methane;trichloroborane?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[2-[2-(diethoxyphosphorylmethoxy)-6-methylphenyl]ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-fluoro-6-hydroxyphenyl)ethyl]thiourea;diethoxyphosphorylmethyl trifluoromethanesulfonate;methane;trichloroborane is C.C.C.CCOP(=O)(COS(=O)(=O)C(F)(F)F)OCC.CCOP(=O)(COc1cccc(C)c1CCNC(=S)Nc1ccc(Br)cn1)OCC.CCOc1cccc(F)c1CCNC(=S)Nc1ccc(Br)cn1.ClB(Cl)Cl.Oc1cccc(F)c1CCNC(=S)Nc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[2-[2-(diethoxyphosphorylmethoxy)-6-methylphenyl]ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-fluoro-6-hydroxyphenyl)ethyl]thiourea;diethoxyphosphorylmethyl trifluoromethanesulfonate;methane;trichloroborane?
The InChIKey is HXDHTOFVCNRVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN3O4PS.C16H17BrFN3OS.C14H13BrFN3OS.C6H12F3O6PS.3CH4.BCl3/c1-4-27-29(25,28-5-2)14-26-18-8-6-7-15(3)17(18)11-12-22-20(30)24-19-10-9-16(21)13-23-19;1-2-22-14-5-3-4-13(18)12(14)8-9-19-16(23)21-15-7-6-11(17)10-20-15;15-9-4-5-13(18-8-9)19-14(21)17-7-6-10-11(16)2-1-3-12(10)20;1-3-13-16(10,14-4-2)5-15-17(11,12)6(7,8)9;;;;2-1(3)4/h6-10,13H,4-5,11-12,14H2,1-3H3,(H2,22,23,24,30);3-7,10H,2,8-9H2,1H3,(H2,19,20,21,23);1-5,8,20H,6-7H2,(H2,17,18,19,21);3-5H2,1-2H3;3*1H4;.
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[2-[2-(diethoxyphosphorylmethoxy)-6-methylphenyl]ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-fluoro-6-hydroxyphenyl)ethyl]thiourea;diethoxyphosphorylmethyl trifluoromethanesulfonate;methane;trichloroborane?
1-(5-bromo-2-pyridinyl)-3-[2-[2-(diethoxyphosphorylmethoxy)-6-methylphenyl]ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-fluoro-6-hydroxyphenyl)ethyl]thiourea;diethoxyphosphorylmethyl trifluoromethanesulfonate;methane;trichloroborane has a molecular weight of 1750.44 g/mol, XLogP of 18.09, 28 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-[2-[2-(diethoxyphosphorylmethoxy)-6-methylphenyl]ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-ethoxy-6-fluorophenyl)ethyl]thiourea;1-(5-bromo-2-pyridinyl)-3-[2-(2-fluoro-6-hydroxyphenyl)ethyl]thiourea;diethoxyphosphorylmethyl trifluoromethanesulfonate;methane;trichloroborane is sourced from PubChem (CID 158613661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).