2-(naphthalen-1-ylmethylsulfanyl)-6-nitro-1H-benzimidazole

C18H13N3O2S — CID 126394786

IUPAC2-(naphthalen-1-ylmethylsulfanyl)-6-nitro-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(SCc3cccc4ccccc34)[nH]c2c1
InChIInChI=1S/C18H13N3O2S/c22-21(23)14-8-9-16-17(10-14)20-18(19-16)24-11-13-6-3-5-12-4-1-2-7-15(12)13/h1-10H,11H2,(H,19,20)
InChIKeyCDDNQWIIFHVMHF-UHFFFAOYSA-N
MW335.39 g/mol
LogP4.92
Rot. Bonds4

About 2-(naphthalen-1-ylmethylsulfanyl)-6-nitro-1H-benzimidazole

2-(naphthalen-1-ylmethylsulfanyl)-6-nitro-1H-benzimidazole (PubChem CID 126394786) has the molecular formula C18H13N3O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is 2-(naphthalen-1-ylmethylsulfanyl)-6-nitro-1H-benzimidazole.

Molecular Properties

Compound Name2-(naphthalen-1-ylmethylsulfanyl)-6-nitro-1H-benzimidazole
PubChem CID126394786
Molecular FormulaC18H13N3O2S
Molecular Weight335.39 g/mol
Exact Mass335.07
IUPAC Name2-(naphthalen-1-ylmethylsulfanyl)-6-nitro-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(SCc3cccc4ccccc34)[nH]c2c1
InChIInChI=1S/C18H13N3O2S/c22-21(23)14-8-9-16-17(10-14)20-18(19-16)24-11-13-6-3-5-12-4-1-2-7-15(12)13/h1-10H,11H2,(H,19,20)
InChIKeyCDDNQWIIFHVMHF-UHFFFAOYSA-N
XLogP4.92
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 5093656
3-chloro-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine
CID 21239007
1-(1H-indol-3-yl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 4540626
6-methoxy-2-[(3-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 2650606
1-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-pyridin-2-ylpropan-2-one
CID 159276775
8-[(6-nitro-1H-benzimidazol-2-yl)methylsulfanyl]-7H-purin-6-amine
CID 2293453
S-(6-nitro-1H-benzimidazol-2-yl) 2-chlorobenzenecarbothioate
CID 5105997
2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-phenylpropanoic acid
CID 57371568
2-(1H-imidazol-2-yl)-5-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]-2-[(1S)-1-phenylethoxy]-3,4-dihydronaphthalen-1-one
CID 139971985
2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[(E)-2-phenylethenyl]phenyl]acetamide
CID 17386472
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]benzonitrile
CID 5145216
methyl 2-[[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2946638

Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-1-ylmethylsulfanyl)-6-nitro-1H-benzimidazole?
The IUPAC name of 2-(naphthalen-1-ylmethylsulfanyl)-6-nitro-1H-benzimidazole (CID 126394786) is 2-(naphthalen-1-ylmethylsulfanyl)-6-nitro-1H-benzimidazole.
What is the SMILES notation for 2-(naphthalen-1-ylmethylsulfanyl)-6-nitro-1H-benzimidazole?
The canonical SMILES for 2-(naphthalen-1-ylmethylsulfanyl)-6-nitro-1H-benzimidazole is O=[N+]([O-])c1ccc2nc(SCc3cccc4ccccc34)[nH]c2c1.
What is the InChIKey of 2-(naphthalen-1-ylmethylsulfanyl)-6-nitro-1H-benzimidazole?
The InChIKey is CDDNQWIIFHVMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2S/c22-21(23)14-8-9-16-17(10-14)20-18(19-16)24-11-13-6-3-5-12-4-1-2-7-15(12)13/h1-10H,11H2,(H,19,20).
What are the key properties of 2-(naphthalen-1-ylmethylsulfanyl)-6-nitro-1H-benzimidazole?
2-(naphthalen-1-ylmethylsulfanyl)-6-nitro-1H-benzimidazole has a molecular weight of 335.39 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-1-ylmethylsulfanyl)-6-nitro-1H-benzimidazole is sourced from PubChem (CID 126394786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).