2-(piperidin-3-ylmethylsulfanyl)-1H-benzimidazole;hydrochloride

C13H18ClN3S — CID 71637072

IUPAC2-(piperidin-3-ylmethylsulfanyl)-1H-benzimidazole;hydrochloride
SMILESCl.c1ccc2[nH]c(SCC3CCCNC3)nc2c1
InChIInChI=1S/C13H17N3S.ClH/c1-2-6-12-11(5-1)15-13(16-12)17-9-10-4-3-7-14-8-10;/h1-2,5-6,10,14H,3-4,7-9H2,(H,15,16);1H
InChIKeyJRRZJNNKSMDGIT-UHFFFAOYSA-N
MW283.83 g/mol
LogP3.08
Rot. Bonds3

About 2-(piperidin-3-ylmethylsulfanyl)-1H-benzimidazole;hydrochloride

2-(piperidin-3-ylmethylsulfanyl)-1H-benzimidazole;hydrochloride (PubChem CID 71637072) has the molecular formula C13H18ClN3S and a molecular weight of 283.83 g/mol. Its IUPAC name is 2-(piperidin-3-ylmethylsulfanyl)-1H-benzimidazole;hydrochloride.

Molecular Properties

Compound Name2-(piperidin-3-ylmethylsulfanyl)-1H-benzimidazole;hydrochloride
PubChem CID71637072
Molecular FormulaC13H18ClN3S
Molecular Weight283.83 g/mol
Exact Mass283.09
IUPAC Name2-(piperidin-3-ylmethylsulfanyl)-1H-benzimidazole;hydrochloride
SMILESCl.c1ccc2[nH]c(SCC3CCCNC3)nc2c1
InChIInChI=1S/C13H17N3S.ClH/c1-2-6-12-11(5-1)15-13(16-12)17-9-10-4-3-7-14-8-10;/h1-2,5-6,10,14H,3-4,7-9H2,(H,15,16);1H
InChIKeyJRRZJNNKSMDGIT-UHFFFAOYSA-N
XLogP3.08
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.83
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetic acid;hydrochloride
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5-chloro-2-(piperidin-3-ylmethylsulfanyl)pyrimidine;hydrochloride
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2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole;trihydrochloride
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2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-pyrrolidin-3-ylethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-(piperidin-3-ylmethylsulfanyl)-1H-benzimidazole;hydrochloride?
The IUPAC name of 2-(piperidin-3-ylmethylsulfanyl)-1H-benzimidazole;hydrochloride (CID 71637072) is 2-(piperidin-3-ylmethylsulfanyl)-1H-benzimidazole;hydrochloride.
What is the SMILES notation for 2-(piperidin-3-ylmethylsulfanyl)-1H-benzimidazole;hydrochloride?
The canonical SMILES for 2-(piperidin-3-ylmethylsulfanyl)-1H-benzimidazole;hydrochloride is Cl.c1ccc2[nH]c(SCC3CCCNC3)nc2c1.
What is the InChIKey of 2-(piperidin-3-ylmethylsulfanyl)-1H-benzimidazole;hydrochloride?
The InChIKey is JRRZJNNKSMDGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S.ClH/c1-2-6-12-11(5-1)15-13(16-12)17-9-10-4-3-7-14-8-10;/h1-2,5-6,10,14H,3-4,7-9H2,(H,15,16);1H.
What are the key properties of 2-(piperidin-3-ylmethylsulfanyl)-1H-benzimidazole;hydrochloride?
2-(piperidin-3-ylmethylsulfanyl)-1H-benzimidazole;hydrochloride has a molecular weight of 283.83 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperidin-3-ylmethylsulfanyl)-1H-benzimidazole;hydrochloride is sourced from PubChem (CID 71637072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).