4-[(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)methyl]benzenesulfonamide

C12H15N3O2S2 — CID 81339203

IUPAC4-[(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)methyl]benzenesulfonamide
SMILESCCc1c[nH]c(=S)n1Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H15N3O2S2/c1-2-10-7-14-12(18)15(10)8-9-3-5-11(6-4-9)19(13,16)17/h3-7H,2,8H2,1H3,(H,14,18)(H2,13,16,17)
InChIKeyGTNZGRAJPADKIQ-UHFFFAOYSA-N
MW297.41 g/mol
LogP1.80
Rot. Bonds4

About 4-[(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)methyl]benzenesulfonamide

4-[(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)methyl]benzenesulfonamide (PubChem CID 81339203) has the molecular formula C12H15N3O2S2 and a molecular weight of 297.41 g/mol. Its IUPAC name is 4-[(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)methyl]benzenesulfonamide
PubChem CID81339203
Molecular FormulaC12H15N3O2S2
Molecular Weight297.41 g/mol
Exact Mass297.06
IUPAC Name4-[(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)methyl]benzenesulfonamide
SMILESCCc1c[nH]c(=S)n1Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H15N3O2S2/c1-2-10-7-14-12(18)15(10)8-9-3-5-11(6-4-9)19(13,16)17/h3-7H,2,8H2,1H3,(H,14,18)(H2,13,16,17)
InChIKeyGTNZGRAJPADKIQ-UHFFFAOYSA-N
XLogP1.80
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 51.80
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-[(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-[(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)methyl]benzenesulfonamide (CID 81339203) is 4-[(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-[(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-[(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)methyl]benzenesulfonamide is CCc1c[nH]c(=S)n1Cc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is GTNZGRAJPADKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S2/c1-2-10-7-14-12(18)15(10)8-9-3-5-11(6-4-9)19(13,16)17/h3-7H,2,8H2,1H3,(H,14,18)(H2,13,16,17).
What are the key properties of 4-[(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)methyl]benzenesulfonamide?
4-[(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 297.41 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-2-sulfanylidene-1H-imidazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 81339203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).