3-[(5S)-4,5-dimethyl-5-propan-2-ylcyclopenten-1-yl]-1H-benzimidazole-2-thione

C17H22N2S — CID 70803410

IUPAC3-[(5S)-4,5-dimethyl-5-propan-2-ylcyclopenten-1-yl]-1H-benzimidazole-2-thione
SMILESCC(C)[C@]1(C)C(n2c(=S)[nH]c3ccccc32)=CCC1C
InChIInChI=1S/C17H22N2S/c1-11(2)17(4)12(3)9-10-15(17)19-14-8-6-5-7-13(14)18-16(19)20/h5-8,10-12H,9H2,1-4H3,(H,18,20)/t12?,17-/m0/s1
InChIKeyBFBZPTOUJNDWLJ-TYJDENFWSA-N
MW286.44 g/mol
LogP5.24
Rot. Bonds2

About 3-[(5S)-4,5-dimethyl-5-propan-2-ylcyclopenten-1-yl]-1H-benzimidazole-2-thione

3-[(5S)-4,5-dimethyl-5-propan-2-ylcyclopenten-1-yl]-1H-benzimidazole-2-thione (PubChem CID 70803410) has the molecular formula C17H22N2S and a molecular weight of 286.44 g/mol. Its IUPAC name is 3-[(5S)-4,5-dimethyl-5-propan-2-ylcyclopenten-1-yl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(5S)-4,5-dimethyl-5-propan-2-ylcyclopenten-1-yl]-1H-benzimidazole-2-thione
PubChem CID70803410
Molecular FormulaC17H22N2S
Molecular Weight286.44 g/mol
Exact Mass286.15
IUPAC Name3-[(5S)-4,5-dimethyl-5-propan-2-ylcyclopenten-1-yl]-1H-benzimidazole-2-thione
SMILESCC(C)[C@]1(C)C(n2c(=S)[nH]c3ccccc32)=CCC1C
InChIInChI=1S/C17H22N2S/c1-11(2)17(4)12(3)9-10-15(17)19-14-8-6-5-7-13(14)18-16(19)20/h5-8,10-12H,9H2,1-4H3,(H,18,20)/t12?,17-/m0/s1
InChIKeyBFBZPTOUJNDWLJ-TYJDENFWSA-N
XLogP5.24
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.44
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Mercaptobenzimidazole
CID 707035
Methyl-2-mercaptobenzimidazole
CID 3034478
1-Methyl-1H-benzimidazole-2-thiol
CID 1522244
1-Phenyl-1H-benzimidazol-2-YL hydrosulfide
CID 720852
1-Ethyl-1H-benzimidazole-2-thiol
CID 755555
2H-Benzimidazole-2-thione, 1,3-dihydro-5-methyl-
CID 712373
1-benzyl-1H-benzimidazole-2-thiol
CID 764299
1-(propan-2-yl)-1H-1,3-benzodiazole-2-thiol
CID 720070
3,3,4a-trimethyl-3,4,4a,5-tetrahydropyrimido[1,6-a]benzimidazole-1(2H)-thione
CID 4421633
1-cyclohexyl-1H-benzimidazole-2-thiol
CID 773465
1-(2-phenylethyl)-1H-benzimidazole-2-thiol
CID 701529
1-(1-Phenylethyl)-1H-benzo[d]imidazole-2-thiol
CID 2917301

Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-4,5-dimethyl-5-propan-2-ylcyclopenten-1-yl]-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(5S)-4,5-dimethyl-5-propan-2-ylcyclopenten-1-yl]-1H-benzimidazole-2-thione (CID 70803410) is 3-[(5S)-4,5-dimethyl-5-propan-2-ylcyclopenten-1-yl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(5S)-4,5-dimethyl-5-propan-2-ylcyclopenten-1-yl]-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(5S)-4,5-dimethyl-5-propan-2-ylcyclopenten-1-yl]-1H-benzimidazole-2-thione is CC(C)[C@]1(C)C(n2c(=S)[nH]c3ccccc32)=CCC1C.
What is the InChIKey of 3-[(5S)-4,5-dimethyl-5-propan-2-ylcyclopenten-1-yl]-1H-benzimidazole-2-thione?
The InChIKey is BFBZPTOUJNDWLJ-TYJDENFWSA-N. The full InChI is InChI=1S/C17H22N2S/c1-11(2)17(4)12(3)9-10-15(17)19-14-8-6-5-7-13(14)18-16(19)20/h5-8,10-12H,9H2,1-4H3,(H,18,20)/t12?,17-/m0/s1.
What are the key properties of 3-[(5S)-4,5-dimethyl-5-propan-2-ylcyclopenten-1-yl]-1H-benzimidazole-2-thione?
3-[(5S)-4,5-dimethyl-5-propan-2-ylcyclopenten-1-yl]-1H-benzimidazole-2-thione has a molecular weight of 286.44 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-4,5-dimethyl-5-propan-2-ylcyclopenten-1-yl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 70803410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).