7-chloro-3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione

C15H21ClN2S — CID 104836380

IUPAC7-chloro-3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione
SMILESCC(C)(C)CC(C)(C)n1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C15H21ClN2S/c1-14(2,3)9-15(4,5)18-11-8-6-7-10(16)12(11)17-13(18)19/h6-8H,9H2,1-5H3,(H,17,19)
InChIKeyYRRFTADDHPKBAT-UHFFFAOYSA-N
MW296.87 g/mol
LogP5.52
Rot. Bonds2

About 7-chloro-3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione

7-chloro-3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione (PubChem CID 104836380) has the molecular formula C15H21ClN2S and a molecular weight of 296.87 g/mol. Its IUPAC name is 7-chloro-3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-chloro-3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione
PubChem CID104836380
Molecular FormulaC15H21ClN2S
Molecular Weight296.87 g/mol
Exact Mass296.11
IUPAC Name7-chloro-3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione
SMILESCC(C)(C)CC(C)(C)n1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C15H21ClN2S/c1-14(2,3)9-15(4,5)18-11-8-6-7-10(16)12(11)17-13(18)19/h6-8H,9H2,1-5H3,(H,17,19)
InChIKeyYRRFTADDHPKBAT-UHFFFAOYSA-N
XLogP5.52
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.87
LogP ≤ 55.52
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

3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione
CID 55222079
3-(4-tert-butylphenyl)-7-chloro-1H-benzimidazole-2-thione
CID 104836184
7-chloro-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione
CID 104836514
5-fluoro-3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione
CID 63546754
2-oxo-1-(2,4,4-trimethylpentan-2-yl)-3H-benzimidazole-4-carboxylic acid
CID 115541404
3-benzyl-7-chloro-1H-benzimidazole-2-thione
CID 104836133
7-chloro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 104836162
7-chloro-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 113458947
7-chloro-3-pentan-2-yl-1H-benzimidazole-2-thione
CID 104836127
7-chloro-3-hexyl-1H-benzimidazole-2-thione
CID 104836501
7-methyl-3-(3-methylpentan-3-yl)-1H-benzimidazole-2-thione
CID 106328865
7-chloro-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
CID 104836286

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 7-chloro-3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione (CID 104836380) is 7-chloro-3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-chloro-3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 7-chloro-3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione is CC(C)(C)CC(C)(C)n1c(=S)[nH]c2c(Cl)cccc21.
What is the InChIKey of 7-chloro-3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione?
The InChIKey is YRRFTADDHPKBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2S/c1-14(2,3)9-15(4,5)18-11-8-6-7-10(16)12(11)17-13(18)19/h6-8H,9H2,1-5H3,(H,17,19).
What are the key properties of 7-chloro-3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione?
7-chloro-3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione has a molecular weight of 296.87 g/mol, XLogP of 5.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(2,4,4-trimethylpentan-2-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 104836380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).