N,1-dimethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide

C9H11N3O2S2 — CID 3370705

IUPACN,1-dimethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c(c1)[nH]c(=S)n2C
InChIInChI=1S/C9H11N3O2S2/c1-10-16(13,14)6-3-4-8-7(5-6)11-9(15)12(8)2/h3-5,10H,1-2H3,(H,11,15)
InChIKeyQORHKAJQSDTLPQ-UHFFFAOYSA-N
MW257.34 g/mol
LogP1.14
Rot. Bonds2

About N,1-dimethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide

N,1-dimethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide (PubChem CID 3370705) has the molecular formula C9H11N3O2S2 and a molecular weight of 257.34 g/mol. Its IUPAC name is N,1-dimethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN,1-dimethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide
PubChem CID3370705
Molecular FormulaC9H11N3O2S2
Molecular Weight257.34 g/mol
Exact Mass257.03
IUPAC NameN,1-dimethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c(c1)[nH]c(=S)n2C
InChIInChI=1S/C9H11N3O2S2/c1-10-16(13,14)6-3-4-8-7(5-6)11-9(15)12(8)2/h3-5,10H,1-2H3,(H,11,15)
InChIKeyQORHKAJQSDTLPQ-UHFFFAOYSA-N
XLogP1.14
TPSA66.89 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 ≤ 51.14
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 N,1-dimethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide?
The IUPAC name of N,1-dimethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide (CID 3370705) is N,1-dimethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide.
What is the SMILES notation for N,1-dimethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide?
The canonical SMILES for N,1-dimethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide is CNS(=O)(=O)c1ccc2c(c1)[nH]c(=S)n2C.
What is the InChIKey of N,1-dimethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide?
The InChIKey is QORHKAJQSDTLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S2/c1-10-16(13,14)6-3-4-8-7(5-6)11-9(15)12(8)2/h3-5,10H,1-2H3,(H,11,15).
What are the key properties of N,1-dimethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide?
N,1-dimethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide has a molecular weight of 257.34 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dimethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 3370705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).