2-(naphthalen-1-ylmethylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride

C18H21ClN2S — CID 17467161

IUPAC2-(naphthalen-1-ylmethylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride
SMILESCl.c1ccc2c(CSC3=NC4CCCCC4N3)cccc2c1
InChIInChI=1S/C18H20N2S.ClH/c1-2-9-15-13(6-1)7-5-8-14(15)12-21-18-19-16-10-3-4-11-17(16)20-18;/h1-2,5-9,16-17H,3-4,10-12H2,(H,19,20);1H
InChIKeyWRAMIFMBCKLNLA-UHFFFAOYSA-N
MW332.90 g/mol
LogP4.77
Rot. Bonds2

About 2-(naphthalen-1-ylmethylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride

2-(naphthalen-1-ylmethylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride (PubChem CID 17467161) has the molecular formula C18H21ClN2S and a molecular weight of 332.90 g/mol. Its IUPAC name is 2-(naphthalen-1-ylmethylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride.

Molecular Properties

Compound Name2-(naphthalen-1-ylmethylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride
PubChem CID17467161
Molecular FormulaC18H21ClN2S
Molecular Weight332.90 g/mol
Exact Mass332.11
IUPAC Name2-(naphthalen-1-ylmethylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride
SMILESCl.c1ccc2c(CSC3=NC4CCCCC4N3)cccc2c1
InChIInChI=1S/C18H20N2S.ClH/c1-2-9-15-13(6-1)7-5-8-14(15)12-21-18-19-16-10-3-4-11-17(16)20-18;/h1-2,5-9,16-17H,3-4,10-12H2,(H,19,20);1H
InChIKeyWRAMIFMBCKLNLA-UHFFFAOYSA-N
XLogP4.77
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.90
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-1-ylmethylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride?
The IUPAC name of 2-(naphthalen-1-ylmethylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride (CID 17467161) is 2-(naphthalen-1-ylmethylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride.
What is the SMILES notation for 2-(naphthalen-1-ylmethylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride?
The canonical SMILES for 2-(naphthalen-1-ylmethylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride is Cl.c1ccc2c(CSC3=NC4CCCCC4N3)cccc2c1.
What is the InChIKey of 2-(naphthalen-1-ylmethylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride?
The InChIKey is WRAMIFMBCKLNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S.ClH/c1-2-9-15-13(6-1)7-5-8-14(15)12-21-18-19-16-10-3-4-11-17(16)20-18;/h1-2,5-9,16-17H,3-4,10-12H2,(H,19,20);1H.
What are the key properties of 2-(naphthalen-1-ylmethylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride?
2-(naphthalen-1-ylmethylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride has a molecular weight of 332.90 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-1-ylmethylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole;hydrochloride is sourced from PubChem (CID 17467161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).