7-chloro-3-(1-piperidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione

C15H20ClN3S — CID 104836339

IUPAC7-chloro-3-(1-piperidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
SMILESCC(CN1CCCCC1)n1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C15H20ClN3S/c1-11(10-18-8-3-2-4-9-18)19-13-7-5-6-12(16)14(13)17-15(19)20/h5-7,11H,2-4,8-10H2,1H3,(H,17,20)
InChIKeyHVORAFVYKLBMOY-UHFFFAOYSA-N
MW309.87 g/mol
LogP4.40
Rot. Bonds3

About 7-chloro-3-(1-piperidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione

7-chloro-3-(1-piperidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione (PubChem CID 104836339) has the molecular formula C15H20ClN3S and a molecular weight of 309.87 g/mol. Its IUPAC name is 7-chloro-3-(1-piperidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-chloro-3-(1-piperidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
PubChem CID104836339
Molecular FormulaC15H20ClN3S
Molecular Weight309.87 g/mol
Exact Mass309.11
IUPAC Name7-chloro-3-(1-piperidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
SMILESCC(CN1CCCCC1)n1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C15H20ClN3S/c1-11(10-18-8-3-2-4-9-18)19-13-7-5-6-12(16)14(13)17-15(19)20/h5-7,11H,2-4,8-10H2,1H3,(H,17,20)
InChIKeyHVORAFVYKLBMOY-UHFFFAOYSA-N
XLogP4.40
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.87
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 115469962
7-chloro-3-octan-2-yl-1H-benzimidazole-2-thione
CID 104836332
7-chloro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 104836476
7-chloro-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 113458947
1-(1-piperidin-1-ylpropan-2-yl)-3H-imidazo[4,5-c]pyridine-2-thione
CID 79296184
7-chloro-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione
CID 104836514
7-chloro-3-(2-cyclopropylpropyl)-1H-benzimidazole-2-thione
CID 113475622
7-chloro-3-[1-(3-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 104836351
3-(1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one
CID 61237983
2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 104836644
7-chloro-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 104836632
4,5-difluoro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 62531515

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(1-piperidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 7-chloro-3-(1-piperidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione (CID 104836339) is 7-chloro-3-(1-piperidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-chloro-3-(1-piperidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 7-chloro-3-(1-piperidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione is CC(CN1CCCCC1)n1c(=S)[nH]c2c(Cl)cccc21.
What is the InChIKey of 7-chloro-3-(1-piperidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione?
The InChIKey is HVORAFVYKLBMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3S/c1-11(10-18-8-3-2-4-9-18)19-13-7-5-6-12(16)14(13)17-15(19)20/h5-7,11H,2-4,8-10H2,1H3,(H,17,20).
What are the key properties of 7-chloro-3-(1-piperidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione?
7-chloro-3-(1-piperidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione has a molecular weight of 309.87 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(1-piperidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 104836339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).