5-(benzenesulfonyl)-6-(2,3-dichlorophenoxy)-1,3-dihydrobenzimidazole-2-thione

C19H12Cl2N2O3S2 — CID 10321562

IUPAC5-(benzenesulfonyl)-6-(2,3-dichlorophenoxy)-1,3-dihydrobenzimidazole-2-thione
SMILESO=S(=O)(c1ccccc1)c1cc2[nH]c(=S)[nH]c2cc1Oc1cccc(Cl)c1Cl
InChIInChI=1S/C19H12Cl2N2O3S2/c20-12-7-4-8-15(18(12)21)26-16-9-13-14(23-19(27)22-13)10-17(16)28(24,25)11-5-2-1-3-6-11/h1-10H,(H2,22,23,27)
InChIKeyWBJAWGRTJBQWOW-UHFFFAOYSA-N
MW451.36 g/mol
LogP6.16
Rot. Bonds4

About 5-(benzenesulfonyl)-6-(2,3-dichlorophenoxy)-1,3-dihydrobenzimidazole-2-thione

5-(benzenesulfonyl)-6-(2,3-dichlorophenoxy)-1,3-dihydrobenzimidazole-2-thione (PubChem CID 10321562) has the molecular formula C19H12Cl2N2O3S2 and a molecular weight of 451.36 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-6-(2,3-dichlorophenoxy)-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name5-(benzenesulfonyl)-6-(2,3-dichlorophenoxy)-1,3-dihydrobenzimidazole-2-thione
PubChem CID10321562
Molecular FormulaC19H12Cl2N2O3S2
Molecular Weight451.36 g/mol
Exact Mass449.97
IUPAC Name5-(benzenesulfonyl)-6-(2,3-dichlorophenoxy)-1,3-dihydrobenzimidazole-2-thione
SMILESO=S(=O)(c1ccccc1)c1cc2[nH]c(=S)[nH]c2cc1Oc1cccc(Cl)c1Cl
InChIInChI=1S/C19H12Cl2N2O3S2/c20-12-7-4-8-15(18(12)21)26-16-9-13-14(23-19(27)22-13)10-17(16)28(24,25)11-5-2-1-3-6-11/h1-10H,(H2,22,23,27)
InChIKeyWBJAWGRTJBQWOW-UHFFFAOYSA-N
XLogP6.16
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.36
LogP ≤ 56.16
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 5-(benzenesulfonyl)-6-(2,3-dichlorophenoxy)-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 5-(benzenesulfonyl)-6-(2,3-dichlorophenoxy)-1,3-dihydrobenzimidazole-2-thione (CID 10321562) is 5-(benzenesulfonyl)-6-(2,3-dichlorophenoxy)-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 5-(benzenesulfonyl)-6-(2,3-dichlorophenoxy)-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 5-(benzenesulfonyl)-6-(2,3-dichlorophenoxy)-1,3-dihydrobenzimidazole-2-thione is O=S(=O)(c1ccccc1)c1cc2[nH]c(=S)[nH]c2cc1Oc1cccc(Cl)c1Cl.
What is the InChIKey of 5-(benzenesulfonyl)-6-(2,3-dichlorophenoxy)-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is WBJAWGRTJBQWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N2O3S2/c20-12-7-4-8-15(18(12)21)26-16-9-13-14(23-19(27)22-13)10-17(16)28(24,25)11-5-2-1-3-6-11/h1-10H,(H2,22,23,27).
What are the key properties of 5-(benzenesulfonyl)-6-(2,3-dichlorophenoxy)-1,3-dihydrobenzimidazole-2-thione?
5-(benzenesulfonyl)-6-(2,3-dichlorophenoxy)-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 451.36 g/mol, XLogP of 6.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-6-(2,3-dichlorophenoxy)-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 10321562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).