6-chloro-3-[(2R)-4-phenylbutan-2-yl]-1H-benzimidazole-2-thione

C17H17ClN2S — CID 706179

IUPAC6-chloro-3-[(2R)-4-phenylbutan-2-yl]-1H-benzimidazole-2-thione
SMILESC[C@H](CCc1ccccc1)n1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C17H17ClN2S/c1-12(7-8-13-5-3-2-4-6-13)20-16-10-9-14(18)11-15(16)19-17(20)21/h2-6,9-12H,7-8H2,1H3,(H,19,21)/t12-/m1/s1
InChIKeyRNDZJBDDKDIPLI-GFCCVEGCSA-N
MW316.86 g/mol
LogP5.55
Rot. Bonds4

About 6-chloro-3-[(2R)-4-phenylbutan-2-yl]-1H-benzimidazole-2-thione

6-chloro-3-[(2R)-4-phenylbutan-2-yl]-1H-benzimidazole-2-thione (PubChem CID 706179) has the molecular formula C17H17ClN2S and a molecular weight of 316.86 g/mol. Its IUPAC name is 6-chloro-3-[(2R)-4-phenylbutan-2-yl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-[(2R)-4-phenylbutan-2-yl]-1H-benzimidazole-2-thione
PubChem CID706179
Molecular FormulaC17H17ClN2S
Molecular Weight316.86 g/mol
Exact Mass316.08
IUPAC Name6-chloro-3-[(2R)-4-phenylbutan-2-yl]-1H-benzimidazole-2-thione
SMILESC[C@H](CCc1ccccc1)n1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C17H17ClN2S/c1-12(7-8-13-5-3-2-4-6-13)20-16-10-9-14(18)11-15(16)19-17(20)21/h2-6,9-12H,7-8H2,1H3,(H,19,21)/t12-/m1/s1
InChIKeyRNDZJBDDKDIPLI-GFCCVEGCSA-N
XLogP5.55
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.86
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-hexan-2-yl-1H-benzimidazole-2-thione
CID 63545312
6-chloro-3-octan-2-yl-1H-benzimidazole-2-thione
CID 55221065
6-chloro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 43659542
6-chloro-3-(3-phenylpropyl)-1H-benzimidazole-2-thione
CID 63546914
6-chloro-3-(1-imidazol-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 61482692
6-chloro-3-(1-pyridin-4-ylethyl)-1H-benzimidazole-2-thione
CID 43659566
6-chloro-3-[1-(5-methylfuran-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 61480168
6-iodo-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione
CID 66080342
6-chloro-3-(2-ethylphenyl)-1H-benzimidazole-2-thione
CID 43659442
6-chloro-3-(2-propan-2-ylphenyl)-1H-benzimidazole-2-thione
CID 43659372
6-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione
CID 115326352
6-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione
CID 63545133

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(2R)-4-phenylbutan-2-yl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-[(2R)-4-phenylbutan-2-yl]-1H-benzimidazole-2-thione (CID 706179) is 6-chloro-3-[(2R)-4-phenylbutan-2-yl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-[(2R)-4-phenylbutan-2-yl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-[(2R)-4-phenylbutan-2-yl]-1H-benzimidazole-2-thione is C[C@H](CCc1ccccc1)n1c(=S)[nH]c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-3-[(2R)-4-phenylbutan-2-yl]-1H-benzimidazole-2-thione?
The InChIKey is RNDZJBDDKDIPLI-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17ClN2S/c1-12(7-8-13-5-3-2-4-6-13)20-16-10-9-14(18)11-15(16)19-17(20)21/h2-6,9-12H,7-8H2,1H3,(H,19,21)/t12-/m1/s1.
What are the key properties of 6-chloro-3-[(2R)-4-phenylbutan-2-yl]-1H-benzimidazole-2-thione?
6-chloro-3-[(2R)-4-phenylbutan-2-yl]-1H-benzimidazole-2-thione has a molecular weight of 316.86 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(2R)-4-phenylbutan-2-yl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 706179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).