1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydroisoquinoline

C18H19N3OS — CID 19979567

IUPAC1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydroisoquinoline
SMILESCOc1ccc2nc(SCc3nccc4c3CCCC4)[nH]c2c1
InChIInChI=1S/C18H19N3OS/c1-22-13-6-7-15-16(10-13)21-18(20-15)23-11-17-14-5-3-2-4-12(14)8-9-19-17/h6-10H,2-5,11H2,1H3,(H,20,21)
InChIKeyPLPZMYHSDKBCAF-UHFFFAOYSA-N
MW325.44 g/mol
LogP4.14
Rot. Bonds4

About 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydroisoquinoline

1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydroisoquinoline (PubChem CID 19979567) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydroisoquinoline
PubChem CID19979567
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydroisoquinoline
SMILESCOc1ccc2nc(SCc3nccc4c3CCCC4)[nH]c2c1
InChIInChI=1S/C18H19N3OS/c1-22-13-6-7-15-16(10-13)21-18(20-15)23-11-17-14-5-3-2-4-12(14)8-9-19-17/h6-10H,2-5,11H2,1H3,(H,20,21)
InChIKeyPLPZMYHSDKBCAF-UHFFFAOYSA-N
XLogP4.14
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chloro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 79245493
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 18266537
6-methoxy-2-[[3-methyl-4-[4-(4-methylphenyl)butylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 54082493
6-methoxy-2-[[3-methyl-4-[5-(4-methylphenyl)pentylsulfanyl]-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 54370139
6-methoxy-2-propylsulfanyl-1H-benzimidazole
CID 2650025
6-methoxy-2-(oxiran-2-ylmethylsulfanyl)-1H-benzimidazole
CID 43187883
5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methyl-1,2-oxazole
CID 18099720
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-6-(trideuteriomethoxy)-1H-benzimidazole
CID 45040155
6-methoxy-2-[(2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 752045
6-ethoxy-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 139635715
2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 104514315
4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-2-propan-2-yl-1,3-thiazole
CID 38866722

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydroisoquinoline?
The IUPAC name of 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydroisoquinoline (CID 19979567) is 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydroisoquinoline.
What is the SMILES notation for 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydroisoquinoline?
The canonical SMILES for 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydroisoquinoline is COc1ccc2nc(SCc3nccc4c3CCCC4)[nH]c2c1.
What is the InChIKey of 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydroisoquinoline?
The InChIKey is PLPZMYHSDKBCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-22-13-6-7-15-16(10-13)21-18(20-15)23-11-17-14-5-3-2-4-12(14)8-9-19-17/h6-10H,2-5,11H2,1H3,(H,20,21).
What are the key properties of 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydroisoquinoline?
1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydroisoquinoline has a molecular weight of 325.44 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydroisoquinoline is sourced from PubChem (CID 19979567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).