6-methoxy-3-(2-methoxy-5-methylphenyl)sulfonyl-1H-benzimidazole-2-thione

C16H16N2O4S2 — CID 20786533

IUPAC6-methoxy-3-(2-methoxy-5-methylphenyl)sulfonyl-1H-benzimidazole-2-thione
SMILESCOc1ccc2c(c1)[nH]c(=S)n2S(=O)(=O)c1cc(C)ccc1OC
InChIInChI=1S/C16H16N2O4S2/c1-10-4-7-14(22-3)15(8-10)24(19,20)18-13-6-5-11(21-2)9-12(13)17-16(18)23/h4-9H,1-3H3,(H,17,23)
InChIKeyYHCMROWIBACMRF-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.26
Rot. Bonds4

About 6-methoxy-3-(2-methoxy-5-methylphenyl)sulfonyl-1H-benzimidazole-2-thione

6-methoxy-3-(2-methoxy-5-methylphenyl)sulfonyl-1H-benzimidazole-2-thione (PubChem CID 20786533) has the molecular formula C16H16N2O4S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 6-methoxy-3-(2-methoxy-5-methylphenyl)sulfonyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-methoxy-3-(2-methoxy-5-methylphenyl)sulfonyl-1H-benzimidazole-2-thione
PubChem CID20786533
Molecular FormulaC16H16N2O4S2
Molecular Weight364.45 g/mol
Exact Mass364.06
IUPAC Name6-methoxy-3-(2-methoxy-5-methylphenyl)sulfonyl-1H-benzimidazole-2-thione
SMILESCOc1ccc2c(c1)[nH]c(=S)n2S(=O)(=O)c1cc(C)ccc1OC
InChIInChI=1S/C16H16N2O4S2/c1-10-4-7-14(22-3)15(8-10)24(19,20)18-13-6-5-11(21-2)9-12(13)17-16(18)23/h4-9H,1-3H3,(H,17,23)
InChIKeyYHCMROWIBACMRF-UHFFFAOYSA-N
XLogP3.26
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-(2-methoxy-5-methylphenyl)sulfonyl-1H-benzimidazole-2-thione?
The IUPAC name of 6-methoxy-3-(2-methoxy-5-methylphenyl)sulfonyl-1H-benzimidazole-2-thione (CID 20786533) is 6-methoxy-3-(2-methoxy-5-methylphenyl)sulfonyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-methoxy-3-(2-methoxy-5-methylphenyl)sulfonyl-1H-benzimidazole-2-thione?
The canonical SMILES for 6-methoxy-3-(2-methoxy-5-methylphenyl)sulfonyl-1H-benzimidazole-2-thione is COc1ccc2c(c1)[nH]c(=S)n2S(=O)(=O)c1cc(C)ccc1OC.
What is the InChIKey of 6-methoxy-3-(2-methoxy-5-methylphenyl)sulfonyl-1H-benzimidazole-2-thione?
The InChIKey is YHCMROWIBACMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S2/c1-10-4-7-14(22-3)15(8-10)24(19,20)18-13-6-5-11(21-2)9-12(13)17-16(18)23/h4-9H,1-3H3,(H,17,23).
What are the key properties of 6-methoxy-3-(2-methoxy-5-methylphenyl)sulfonyl-1H-benzimidazole-2-thione?
6-methoxy-3-(2-methoxy-5-methylphenyl)sulfonyl-1H-benzimidazole-2-thione has a molecular weight of 364.45 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-(2-methoxy-5-methylphenyl)sulfonyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 20786533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).