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

C8H9N3O2S2 — CID 4868366

IUPAC1-methyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide
SMILESCn1c(=S)[nH]c2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C8H9N3O2S2/c1-11-7-3-2-5(15(9,12)13)4-6(7)10-8(11)14/h2-4H,1H3,(H,10,14)(H2,9,12,13)
InChIKeyDERBQFJCXQRUTC-UHFFFAOYSA-N
MW243.31 g/mol
LogP0.88
Rot. Bonds1

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

1-methyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide (PubChem CID 4868366) has the molecular formula C8H9N3O2S2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 1-methyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-methyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide
PubChem CID4868366
Molecular FormulaC8H9N3O2S2
Molecular Weight243.31 g/mol
Exact Mass243.01
IUPAC Name1-methyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide
SMILESCn1c(=S)[nH]c2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C8H9N3O2S2/c1-11-7-3-2-5(15(9,12)13)4-6(7)10-8(11)14/h2-4H,1H3,(H,10,14)(H2,9,12,13)
InChIKeyDERBQFJCXQRUTC-UHFFFAOYSA-N
XLogP0.88
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 50.88
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-methyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide?
The IUPAC name of 1-methyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide (CID 4868366) is 1-methyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide.
What is the SMILES notation for 1-methyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide?
The canonical SMILES for 1-methyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide is Cn1c(=S)[nH]c2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 1-methyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide?
The InChIKey is DERBQFJCXQRUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2S2/c1-11-7-3-2-5(15(9,12)13)4-6(7)10-8(11)14/h2-4H,1H3,(H,10,14)(H2,9,12,13).
What are the key properties of 1-methyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide?
1-methyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide has a molecular weight of 243.31 g/mol, XLogP of 0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 4868366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).