3-(3H-benzimidazol-5-yl)-5-(4-methylpentan-2-ylamino)-4-[2-(trifluoromethyl)phenyl]-1H-imidazole-2-thione

C23H24F3N5S — CID 90974225

IUPAC3-(3H-benzimidazol-5-yl)-5-(4-methylpentan-2-ylamino)-4-[2-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
SMILESCC(C)CC(C)Nc1[nH]c(=S)n(-c2ccc3nc[nH]c3c2)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C23H24F3N5S/c1-13(2)10-14(3)29-21-20(16-6-4-5-7-17(16)23(24,25)26)31(22(32)30-21)15-8-9-18-19(11-15)28-12-27-18/h4-9,11-14,29H,10H2,1-3H3,(H,27,28)(H,30,32)
InChIKeyOEJWZTVEPJXHFW-UHFFFAOYSA-N
MW459.54 g/mol
LogP6.94
Rot. Bonds6

About 3-(3H-benzimidazol-5-yl)-5-(4-methylpentan-2-ylamino)-4-[2-(trifluoromethyl)phenyl]-1H-imidazole-2-thione

3-(3H-benzimidazol-5-yl)-5-(4-methylpentan-2-ylamino)-4-[2-(trifluoromethyl)phenyl]-1H-imidazole-2-thione (PubChem CID 90974225) has the molecular formula C23H24F3N5S and a molecular weight of 459.54 g/mol. Its IUPAC name is 3-(3H-benzimidazol-5-yl)-5-(4-methylpentan-2-ylamino)-4-[2-(trifluoromethyl)phenyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(3H-benzimidazol-5-yl)-5-(4-methylpentan-2-ylamino)-4-[2-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
PubChem CID90974225
Molecular FormulaC23H24F3N5S
Molecular Weight459.54 g/mol
Exact Mass459.17
IUPAC Name3-(3H-benzimidazol-5-yl)-5-(4-methylpentan-2-ylamino)-4-[2-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
SMILESCC(C)CC(C)Nc1[nH]c(=S)n(-c2ccc3nc[nH]c3c2)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C23H24F3N5S/c1-13(2)10-14(3)29-21-20(16-6-4-5-7-17(16)23(24,25)26)31(22(32)30-21)15-8-9-18-19(11-15)28-12-27-18/h4-9,11-14,29H,10H2,1-3H3,(H,27,28)(H,30,32)
InChIKeyOEJWZTVEPJXHFW-UHFFFAOYSA-N
XLogP6.94
TPSA61.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazol-5-yl)-5-(4-methylpentan-2-ylamino)-4-[2-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
The IUPAC name of 3-(3H-benzimidazol-5-yl)-5-(4-methylpentan-2-ylamino)-4-[2-(trifluoromethyl)phenyl]-1H-imidazole-2-thione (CID 90974225) is 3-(3H-benzimidazol-5-yl)-5-(4-methylpentan-2-ylamino)-4-[2-(trifluoromethyl)phenyl]-1H-imidazole-2-thione.
What is the SMILES notation for 3-(3H-benzimidazol-5-yl)-5-(4-methylpentan-2-ylamino)-4-[2-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
The canonical SMILES for 3-(3H-benzimidazol-5-yl)-5-(4-methylpentan-2-ylamino)-4-[2-(trifluoromethyl)phenyl]-1H-imidazole-2-thione is CC(C)CC(C)Nc1[nH]c(=S)n(-c2ccc3nc[nH]c3c2)c1-c1ccccc1C(F)(F)F.
What is the InChIKey of 3-(3H-benzimidazol-5-yl)-5-(4-methylpentan-2-ylamino)-4-[2-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
The InChIKey is OEJWZTVEPJXHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5S/c1-13(2)10-14(3)29-21-20(16-6-4-5-7-17(16)23(24,25)26)31(22(32)30-21)15-8-9-18-19(11-15)28-12-27-18/h4-9,11-14,29H,10H2,1-3H3,(H,27,28)(H,30,32).
What are the key properties of 3-(3H-benzimidazol-5-yl)-5-(4-methylpentan-2-ylamino)-4-[2-(trifluoromethyl)phenyl]-1H-imidazole-2-thione?
3-(3H-benzimidazol-5-yl)-5-(4-methylpentan-2-ylamino)-4-[2-(trifluoromethyl)phenyl]-1H-imidazole-2-thione has a molecular weight of 459.54 g/mol, XLogP of 6.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-benzimidazol-5-yl)-5-(4-methylpentan-2-ylamino)-4-[2-(trifluoromethyl)phenyl]-1H-imidazole-2-thione is sourced from PubChem (CID 90974225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).