7-chloro-3-octan-2-yl-1H-benzimidazole-2-thione

C15H21ClN2S — CID 104836332

IUPAC7-chloro-3-octan-2-yl-1H-benzimidazole-2-thione
SMILESCCCCCCC(C)n1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C15H21ClN2S/c1-3-4-5-6-8-11(2)18-13-10-7-9-12(16)14(13)17-15(18)19/h7,9-11H,3-6,8H2,1-2H3,(H,17,19)
InChIKeyDTHMQZNNHGHWRQ-UHFFFAOYSA-N
MW296.87 g/mol
LogP5.88
Rot. Bonds6

About 7-chloro-3-octan-2-yl-1H-benzimidazole-2-thione

7-chloro-3-octan-2-yl-1H-benzimidazole-2-thione (PubChem CID 104836332) has the molecular formula C15H21ClN2S and a molecular weight of 296.87 g/mol. Its IUPAC name is 7-chloro-3-octan-2-yl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-chloro-3-octan-2-yl-1H-benzimidazole-2-thione
PubChem CID104836332
Molecular FormulaC15H21ClN2S
Molecular Weight296.87 g/mol
Exact Mass296.11
IUPAC Name7-chloro-3-octan-2-yl-1H-benzimidazole-2-thione
SMILESCCCCCCC(C)n1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C15H21ClN2S/c1-3-4-5-6-8-11(2)18-13-10-7-9-12(16)14(13)17-15(18)19/h7,9-11H,3-6,8H2,1-2H3,(H,17,19)
InChIKeyDTHMQZNNHGHWRQ-UHFFFAOYSA-N
XLogP5.88
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.87
LogP ≤ 55.88
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

7-chloro-3-pentan-2-yl-1H-benzimidazole-2-thione
CID 104836127
7-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione
CID 63545490
7-chloro-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 113458947
7-chloro-3-hexyl-1H-benzimidazole-2-thione
CID 104836501
6-chloro-3-octan-2-yl-1H-benzimidazole-2-thione
CID 55221065
7-chloro-3-(1-piperidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 104836339
7-chloro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 104836476
6-chloro-3-hexan-2-yl-1H-benzimidazole-2-thione
CID 63545312
4-chloro-1-octan-2-ylbenzimidazol-2-amine
CID 104836976
7-chloro-3-[1-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 104836351
7-chloro-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione
CID 104836514
3-(2-butoxyethyl)-7-chloro-1H-benzimidazole-2-thione
CID 113458959

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-octan-2-yl-1H-benzimidazole-2-thione?
The IUPAC name of 7-chloro-3-octan-2-yl-1H-benzimidazole-2-thione (CID 104836332) is 7-chloro-3-octan-2-yl-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-chloro-3-octan-2-yl-1H-benzimidazole-2-thione?
The canonical SMILES for 7-chloro-3-octan-2-yl-1H-benzimidazole-2-thione is CCCCCCC(C)n1c(=S)[nH]c2c(Cl)cccc21.
What is the InChIKey of 7-chloro-3-octan-2-yl-1H-benzimidazole-2-thione?
The InChIKey is DTHMQZNNHGHWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2S/c1-3-4-5-6-8-11(2)18-13-10-7-9-12(16)14(13)17-15(18)19/h7,9-11H,3-6,8H2,1-2H3,(H,17,19).
What are the key properties of 7-chloro-3-octan-2-yl-1H-benzimidazole-2-thione?
7-chloro-3-octan-2-yl-1H-benzimidazole-2-thione has a molecular weight of 296.87 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-octan-2-yl-1H-benzimidazole-2-thione is sourced from PubChem (CID 104836332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).