1-cyclohexyl-1-phenyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;1-phenyl-1-(1-phenylethyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;bis(2,2,2-trifluoroacetate)

C52H46F6N10O6S2 — CID 158835300

IUPAC1-cyclohexyl-1-phenyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;1-phenyl-1-(1-phenylethyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;bis(2,2,2-trifluoroacetate)
SMILESCC(c1ccccc1)N(C(=O)Nc1ccc2[nH+]c(-c3cscn3)[nH]c2c1)c1ccccc1.O=C(Nc1ccc2[nH+]c(-c3cscn3)[nH]c2c1)N(c1ccccc1)C1CCCCC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H21N5OS.C23H23N5OS.2C2HF3O2/c1-17(18-8-4-2-5-9-18)30(20-10-6-3-7-11-20)25(31)27-19-12-13-21-22(14-19)29-24(28-21)23-15-32-16-26-23;29-23(28(17-7-3-1-4-8-17)18-9-5-2-6-10-18)25-16-11-12-19-20(13-16)27-22(26-19)21-14-30-15-24-21;2*3-2(4,5)1(6)7/h2-17H,1H3,(H,27,31)(H,28,29);1,3-4,7-8,11-15,18H,2,5-6,9-10H2,(H,25,29)(H,26,27);2*(H,6,7)
InChIKeyHRKSZUMYIVTKBD-UHFFFAOYSA-N
MW1085.13 g/mol
LogP9.98
Rot. Bonds9

About 1-cyclohexyl-1-phenyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;1-phenyl-1-(1-phenylethyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;bis(2,2,2-trifluoroacetate)

1-cyclohexyl-1-phenyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;1-phenyl-1-(1-phenylethyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;bis(2,2,2-trifluoroacetate) (PubChem CID 158835300) has the molecular formula C52H46F6N10O6S2 and a molecular weight of 1085.13 g/mol. Its IUPAC name is 1-cyclohexyl-1-phenyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;1-phenyl-1-(1-phenylethyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name1-cyclohexyl-1-phenyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;1-phenyl-1-(1-phenylethyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;bis(2,2,2-trifluoroacetate)
PubChem CID158835300
Molecular FormulaC52H46F6N10O6S2
Molecular Weight1085.13 g/mol
Exact Mass1084.29
IUPAC Name1-cyclohexyl-1-phenyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;1-phenyl-1-(1-phenylethyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;bis(2,2,2-trifluoroacetate)
SMILESCC(c1ccccc1)N(C(=O)Nc1ccc2[nH+]c(-c3cscn3)[nH]c2c1)c1ccccc1.O=C(Nc1ccc2[nH+]c(-c3cscn3)[nH]c2c1)N(c1ccccc1)C1CCCCC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H21N5OS.C23H23N5OS.2C2HF3O2/c1-17(18-8-4-2-5-9-18)30(20-10-6-3-7-11-20)25(31)27-19-12-13-21-22(14-19)29-24(28-21)23-15-32-16-26-23;29-23(28(17-7-3-1-4-8-17)18-9-5-2-6-10-18)25-16-11-12-19-20(13-16)27-22(26-19)21-14-30-15-24-21;2*3-2(4,5)1(6)7/h2-17H,1H3,(H,27,31)(H,28,29);1,3-4,7-8,11-15,18H,2,5-6,9-10H2,(H,25,29)(H,26,27);2*(H,6,7)
InChIKeyHRKSZUMYIVTKBD-UHFFFAOYSA-N
XLogP9.98
TPSA230.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001085.13
LogP ≤ 59.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-cyclohexyl-1-phenyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;1-phenyl-1-(1-phenylethyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;bis(2,2,2-trifluoroacetate) with MolForge

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Related Compounds

1-(3H-benzimidazol-5-yl)-5-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]imidazolidin-2-one
CID 146422815
1-[2-(3-Fluoro-phenyl)-ethyl]-3-(2-thiazol-4-yl-3H-benzoimidazol-5-yl)-urea
CID 9999882
1-methyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]-1-[2-(2,2,2-trifluoroethyl)phenyl]urea
CID 58601712
1-methyl-1-(2-methyl-5-propan-2-ylphenyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate
CID 69017147
[6-[[methyl-(2-methyl-5-propan-2-ylphenyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate
CID 69017148
1-(2,4-difluorophenyl)-1-methyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate
CID 69017513
[6-[[(2,4-difluorophenyl)-methylcarbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate
CID 69017515
1-benzyl-1-ethyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate
CID 69017703
[6-[[benzyl(ethyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate
CID 69017704
1-ethyl-1-[(3-methylphenyl)methyl]-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate
CID 69017722
[6-[[ethyl-[(3-methylphenyl)methyl]carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate
CID 69017725
1-methyl-1-(3-methylphenyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;2,2,2-trifluoroacetate
CID 69018330

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-1-phenyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;1-phenyl-1-(1-phenylethyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;bis(2,2,2-trifluoroacetate)?
The IUPAC name of 1-cyclohexyl-1-phenyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;1-phenyl-1-(1-phenylethyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;bis(2,2,2-trifluoroacetate) (CID 158835300) is 1-cyclohexyl-1-phenyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;1-phenyl-1-(1-phenylethyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for 1-cyclohexyl-1-phenyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;1-phenyl-1-(1-phenylethyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for 1-cyclohexyl-1-phenyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;1-phenyl-1-(1-phenylethyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;bis(2,2,2-trifluoroacetate) is CC(c1ccccc1)N(C(=O)Nc1ccc2[nH+]c(-c3cscn3)[nH]c2c1)c1ccccc1.O=C(Nc1ccc2[nH+]c(-c3cscn3)[nH]c2c1)N(c1ccccc1)C1CCCCC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-cyclohexyl-1-phenyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;1-phenyl-1-(1-phenylethyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;bis(2,2,2-trifluoroacetate)?
The InChIKey is HRKSZUMYIVTKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5OS.C23H23N5OS.2C2HF3O2/c1-17(18-8-4-2-5-9-18)30(20-10-6-3-7-11-20)25(31)27-19-12-13-21-22(14-19)29-24(28-21)23-15-32-16-26-23;29-23(28(17-7-3-1-4-8-17)18-9-5-2-6-10-18)25-16-11-12-19-20(13-16)27-22(26-19)21-14-30-15-24-21;2*3-2(4,5)1(6)7/h2-17H,1H3,(H,27,31)(H,28,29);1,3-4,7-8,11-15,18H,2,5-6,9-10H2,(H,25,29)(H,26,27);2*(H,6,7).
What are the key properties of 1-cyclohexyl-1-phenyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;1-phenyl-1-(1-phenylethyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;bis(2,2,2-trifluoroacetate)?
1-cyclohexyl-1-phenyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;1-phenyl-1-(1-phenylethyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;bis(2,2,2-trifluoroacetate) has a molecular weight of 1085.13 g/mol, XLogP of 9.98, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-phenyl-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;1-phenyl-1-(1-phenylethyl)-3-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-5-yl]urea;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 158835300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).