4-(2,6-dimethylphenyl)sulfonyl-5-methoxy-1,3-dihydrobenzimidazole-2-thione

C16H16N2O3S2 — CID 141105957

IUPAC4-(2,6-dimethylphenyl)sulfonyl-5-methoxy-1,3-dihydrobenzimidazole-2-thione
SMILESCOc1ccc2[nH]c(=S)[nH]c2c1S(=O)(=O)c1c(C)cccc1C
InChIInChI=1S/C16H16N2O3S2/c1-9-5-4-6-10(2)14(9)23(19,20)15-12(21-3)8-7-11-13(15)18-16(22)17-11/h4-8H,1-3H3,(H2,17,18,22)
InChIKeyALVXKSHSARTYHJ-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.68
Rot. Bonds3

About 4-(2,6-dimethylphenyl)sulfonyl-5-methoxy-1,3-dihydrobenzimidazole-2-thione

4-(2,6-dimethylphenyl)sulfonyl-5-methoxy-1,3-dihydrobenzimidazole-2-thione (PubChem CID 141105957) has the molecular formula C16H16N2O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)sulfonyl-5-methoxy-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name4-(2,6-dimethylphenyl)sulfonyl-5-methoxy-1,3-dihydrobenzimidazole-2-thione
PubChem CID141105957
Molecular FormulaC16H16N2O3S2
Molecular Weight348.45 g/mol
Exact Mass348.06
IUPAC Name4-(2,6-dimethylphenyl)sulfonyl-5-methoxy-1,3-dihydrobenzimidazole-2-thione
SMILESCOc1ccc2[nH]c(=S)[nH]c2c1S(=O)(=O)c1c(C)cccc1C
InChIInChI=1S/C16H16N2O3S2/c1-9-5-4-6-10(2)14(9)23(19,20)15-12(21-3)8-7-11-13(15)18-16(22)17-11/h4-8H,1-3H3,(H2,17,18,22)
InChIKeyALVXKSHSARTYHJ-UHFFFAOYSA-N
XLogP3.68
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(2,6-dimethylphenyl)sulfonyl-5-methoxy-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 4-(2,6-dimethylphenyl)sulfonyl-5-methoxy-1,3-dihydrobenzimidazole-2-thione (CID 141105957) is 4-(2,6-dimethylphenyl)sulfonyl-5-methoxy-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 4-(2,6-dimethylphenyl)sulfonyl-5-methoxy-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 4-(2,6-dimethylphenyl)sulfonyl-5-methoxy-1,3-dihydrobenzimidazole-2-thione is COc1ccc2[nH]c(=S)[nH]c2c1S(=O)(=O)c1c(C)cccc1C.
What is the InChIKey of 4-(2,6-dimethylphenyl)sulfonyl-5-methoxy-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is ALVXKSHSARTYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S2/c1-9-5-4-6-10(2)14(9)23(19,20)15-12(21-3)8-7-11-13(15)18-16(22)17-11/h4-8H,1-3H3,(H2,17,18,22).
What are the key properties of 4-(2,6-dimethylphenyl)sulfonyl-5-methoxy-1,3-dihydrobenzimidazole-2-thione?
4-(2,6-dimethylphenyl)sulfonyl-5-methoxy-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 348.45 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenyl)sulfonyl-5-methoxy-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 141105957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).