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

C24H24F3N5O3S — CID 69017147

IUPAC1-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
SMILESCc1ccc(C(C)C)cc1N(C)C(=O)Nc1ccc2[nH+]c(-c3cscn3)[nH]c2c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H23N5OS.C2HF3O2/c1-13(2)15-6-5-14(3)20(9-15)27(4)22(28)24-16-7-8-17-18(10-16)26-21(25-17)19-11-29-12-23-19;3-2(4,5)1(6)7/h5-13H,1-4H3,(H,24,28)(H,25,26);(H,6,7)
InChIKeyXUYLJDAJTLRWRM-UHFFFAOYSA-N
MW519.55 g/mol
LogP4.50
Rot. Bonds4

About 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

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 (PubChem CID 69017147) has the molecular formula C24H24F3N5O3S and a molecular weight of 519.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID69017147
Molecular FormulaC24H24F3N5O3S
Molecular Weight519.55 g/mol
Exact Mass519.16
IUPAC Name1-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
SMILESCc1ccc(C(C)C)cc1N(C)C(=O)Nc1ccc2[nH+]c(-c3cscn3)[nH]c2c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H23N5OS.C2HF3O2/c1-13(2)15-6-5-14(3)20(9-15)27(4)22(28)24-16-7-8-17-18(10-16)26-21(25-17)19-11-29-12-23-19;3-2(4,5)1(6)7/h5-13H,1-4H3,(H,24,28)(H,25,26);(H,6,7)
InChIKeyXUYLJDAJTLRWRM-UHFFFAOYSA-N
XLogP4.50
TPSA115.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-3-[2-oxo-2-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethyl]benzimidazol-2-one
CID 71677965
1-[4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-[6-(trifluoromethyl)indol-1-yl]ethanone
CID 71679143
US10202370, Example 033
CID 90466379
US10202370, Example 045
CID 90466662
US10202370, Example 050
CID 90466815
US10202370, Example 056
CID 90466964
US10202370, Example 061
CID 90467115
US10202370, Example 062
CID 90467116
US10202370, Example 069
CID 90467275
US10202370, Example 070
CID 90467410
US10202370, Example 071
CID 90467411
US10202370, Example 072
CID 90467412

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(C)C)cc1N(C)C(=O)Nc1ccc2[nH+]c(-c3cscn3)[nH]c2c1.O=C([O-])C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is XUYLJDAJTLRWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS.C2HF3O2/c1-13(2)15-6-5-14(3)20(9-15)27(4)22(28)24-16-7-8-17-18(10-16)26-21(25-17)19-11-29-12-23-19;3-2(4,5)1(6)7/h5-13H,1-4H3,(H,24,28)(H,25,26);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 519.55 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69017147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).