7-chloro-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-5-(trifluoromethyl)-1H-benzimidazole-2-thione

C20H24ClF3N2S — CID 59842315

IUPAC7-chloro-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-5-(trifluoromethyl)-1H-benzimidazole-2-thione
SMILESCC(C)C1CC=C(n2c(=S)[nH]c3c(Cl)cc(C(F)(F)F)cc32)[C@@]1(C)C(C)C
InChIInChI=1S/C20H24ClF3N2S/c1-10(2)13-6-7-16(19(13,5)11(3)4)26-15-9-12(20(22,23)24)8-14(21)17(15)25-18(26)27/h7-11,13H,6H2,1-5H3,(H,25,27)/t13?,19-/m0/s1
InChIKeyAJRKZOCLCMCCHA-YFKXAPIDSA-N
MW416.94 g/mol
LogP7.55
Rot. Bonds3

About 7-chloro-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-5-(trifluoromethyl)-1H-benzimidazole-2-thione

7-chloro-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-5-(trifluoromethyl)-1H-benzimidazole-2-thione (PubChem CID 59842315) has the molecular formula C20H24ClF3N2S and a molecular weight of 416.94 g/mol. Its IUPAC name is 7-chloro-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-5-(trifluoromethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-chloro-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-5-(trifluoromethyl)-1H-benzimidazole-2-thione
PubChem CID59842315
Molecular FormulaC20H24ClF3N2S
Molecular Weight416.94 g/mol
Exact Mass416.13
IUPAC Name7-chloro-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-5-(trifluoromethyl)-1H-benzimidazole-2-thione
SMILESCC(C)C1CC=C(n2c(=S)[nH]c3c(Cl)cc(C(F)(F)F)cc32)[C@@]1(C)C(C)C
InChIInChI=1S/C20H24ClF3N2S/c1-10(2)13-6-7-16(19(13,5)11(3)4)26-15-9-12(20(22,23)24)8-14(21)17(15)25-18(26)27/h7-11,13H,6H2,1-5H3,(H,25,27)/t13?,19-/m0/s1
InChIKeyAJRKZOCLCMCCHA-YFKXAPIDSA-N
XLogP7.55
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.94
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 7-chloro-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-5-(trifluoromethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 7-chloro-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-5-(trifluoromethyl)-1H-benzimidazole-2-thione (CID 59842315) is 7-chloro-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-5-(trifluoromethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-chloro-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-5-(trifluoromethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 7-chloro-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-5-(trifluoromethyl)-1H-benzimidazole-2-thione is CC(C)C1CC=C(n2c(=S)[nH]c3c(Cl)cc(C(F)(F)F)cc32)[C@@]1(C)C(C)C.
What is the InChIKey of 7-chloro-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-5-(trifluoromethyl)-1H-benzimidazole-2-thione?
The InChIKey is AJRKZOCLCMCCHA-YFKXAPIDSA-N. The full InChI is InChI=1S/C20H24ClF3N2S/c1-10(2)13-6-7-16(19(13,5)11(3)4)26-15-9-12(20(22,23)24)8-14(21)17(15)25-18(26)27/h7-11,13H,6H2,1-5H3,(H,25,27)/t13?,19-/m0/s1.
What are the key properties of 7-chloro-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-5-(trifluoromethyl)-1H-benzimidazole-2-thione?
7-chloro-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-5-(trifluoromethyl)-1H-benzimidazole-2-thione has a molecular weight of 416.94 g/mol, XLogP of 7.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(5S)-5-methyl-4,5-di(propan-2-yl)cyclopenten-1-yl]-5-(trifluoromethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 59842315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).