1-ethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide

C9H11N3O2S2 — CID 4961642

IUPAC1-ethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide
SMILESCCn1c(=S)[nH]c2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C9H11N3O2S2/c1-2-12-8-4-3-6(16(10,13)14)5-7(8)11-9(12)15/h3-5H,2H2,1H3,(H,11,15)(H2,10,13,14)
InChIKeyXDOCFDUXHGWHGQ-UHFFFAOYSA-N
MW257.34 g/mol
LogP1.37
Rot. Bonds2

About 1-ethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide

1-ethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide (PubChem CID 4961642) has the molecular formula C9H11N3O2S2 and a molecular weight of 257.34 g/mol. Its IUPAC name is 1-ethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-ethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide
PubChem CID4961642
Molecular FormulaC9H11N3O2S2
Molecular Weight257.34 g/mol
Exact Mass257.03
IUPAC Name1-ethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide
SMILESCCn1c(=S)[nH]c2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C9H11N3O2S2/c1-2-12-8-4-3-6(16(10,13)14)5-7(8)11-9(12)15/h3-5H,2H2,1H3,(H,11,15)(H2,10,13,14)
InChIKeyXDOCFDUXHGWHGQ-UHFFFAOYSA-N
XLogP1.37
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.37
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 1-ethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide?
The IUPAC name of 1-ethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide (CID 4961642) is 1-ethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide.
What is the SMILES notation for 1-ethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide?
The canonical SMILES for 1-ethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide is CCn1c(=S)[nH]c2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 1-ethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide?
The InChIKey is XDOCFDUXHGWHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S2/c1-2-12-8-4-3-6(16(10,13)14)5-7(8)11-9(12)15/h3-5H,2H2,1H3,(H,11,15)(H2,10,13,14).
What are the key properties of 1-ethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide?
1-ethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide has a molecular weight of 257.34 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 4961642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).