5-chloro-3-(2,2-dimethylheptyl)-1H-benzimidazole-2-thione

C16H23ClN2S — CID 115470193

IUPAC5-chloro-3-(2,2-dimethylheptyl)-1H-benzimidazole-2-thione
SMILESCCCCCC(C)(C)Cn1c(=S)[nH]c2ccc(Cl)cc21
InChIInChI=1S/C16H23ClN2S/c1-4-5-6-9-16(2,3)11-19-14-10-12(17)7-8-13(14)18-15(19)20/h7-8,10H,4-6,9,11H2,1-3H3,(H,18,20)
InChIKeyDCNIKWSMBHDXDD-UHFFFAOYSA-N
MW310.89 g/mol
LogP5.96
Rot. Bonds6

About 5-chloro-3-(2,2-dimethylheptyl)-1H-benzimidazole-2-thione

5-chloro-3-(2,2-dimethylheptyl)-1H-benzimidazole-2-thione (PubChem CID 115470193) has the molecular formula C16H23ClN2S and a molecular weight of 310.89 g/mol. Its IUPAC name is 5-chloro-3-(2,2-dimethylheptyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-3-(2,2-dimethylheptyl)-1H-benzimidazole-2-thione
PubChem CID115470193
Molecular FormulaC16H23ClN2S
Molecular Weight310.89 g/mol
Exact Mass310.13
IUPAC Name5-chloro-3-(2,2-dimethylheptyl)-1H-benzimidazole-2-thione
SMILESCCCCCC(C)(C)Cn1c(=S)[nH]c2ccc(Cl)cc21
InChIInChI=1S/C16H23ClN2S/c1-4-5-6-9-16(2,3)11-19-14-10-12(17)7-8-13(14)18-15(19)20/h7-8,10H,4-6,9,11H2,1-3H3,(H,18,20)
InChIKeyDCNIKWSMBHDXDD-UHFFFAOYSA-N
XLogP5.96
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.89
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione
CID 103462843
5-chloro-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione
CID 115470095
5-chloro-3-(2-methylbutyl)-1H-benzimidazole-2-thione
CID 115470074
5,6-dichloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione
CID 103462845
5-chloro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
CID 106184989
5-chloro-3-[2-(4-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 115469791
5-methoxy-3-octyl-1H-benzimidazole-2-thione
CID 115569102
5-chloro-3-(furan-2-ylmethyl)-1H-benzimidazole-2-thione
CID 115469800
6-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
CID 43659258
5,6-dichloro-3-octyl-1H-benzimidazole-2-thione
CID 115569109
6-chloro-3-octan-2-yl-1H-benzimidazole-2-thione
CID 55221065
3-butyl-5-fluoro-1H-benzimidazole-2-thione
CID 62377152

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2,2-dimethylheptyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-chloro-3-(2,2-dimethylheptyl)-1H-benzimidazole-2-thione (CID 115470193) is 5-chloro-3-(2,2-dimethylheptyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-chloro-3-(2,2-dimethylheptyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-chloro-3-(2,2-dimethylheptyl)-1H-benzimidazole-2-thione is CCCCCC(C)(C)Cn1c(=S)[nH]c2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-3-(2,2-dimethylheptyl)-1H-benzimidazole-2-thione?
The InChIKey is DCNIKWSMBHDXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2S/c1-4-5-6-9-16(2,3)11-19-14-10-12(17)7-8-13(14)18-15(19)20/h7-8,10H,4-6,9,11H2,1-3H3,(H,18,20).
What are the key properties of 5-chloro-3-(2,2-dimethylheptyl)-1H-benzimidazole-2-thione?
5-chloro-3-(2,2-dimethylheptyl)-1H-benzimidazole-2-thione has a molecular weight of 310.89 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2,2-dimethylheptyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 115470193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).