2-formyl-1-methyl-N-propan-2-ylimidazole-4-sulfinamide

C8H13N3O2S — CID 142201696

IUPAC2-formyl-1-methyl-N-propan-2-ylimidazole-4-sulfinamide
SMILESCC(C)NS(=O)c1cn(C)c(C=O)n1
InChIInChI=1S/C8H13N3O2S/c1-6(2)10-14(13)8-4-11(3)7(5-12)9-8/h4-6,10H,1-3H3
InChIKeyNJFAUBCYDJLLTK-UHFFFAOYSA-N
MW215.28 g/mol
LogP0.25
Rot. Bonds4

About 2-formyl-1-methyl-N-propan-2-ylimidazole-4-sulfinamide

2-formyl-1-methyl-N-propan-2-ylimidazole-4-sulfinamide (PubChem CID 142201696) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is 2-formyl-1-methyl-N-propan-2-ylimidazole-4-sulfinamide.

Molecular Properties

Compound Name2-formyl-1-methyl-N-propan-2-ylimidazole-4-sulfinamide
PubChem CID142201696
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Name2-formyl-1-methyl-N-propan-2-ylimidazole-4-sulfinamide
SMILESCC(C)NS(=O)c1cn(C)c(C=O)n1
InChIInChI=1S/C8H13N3O2S/c1-6(2)10-14(13)8-4-11(3)7(5-12)9-8/h4-6,10H,1-3H3
InChIKeyNJFAUBCYDJLLTK-UHFFFAOYSA-N
XLogP0.25
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-formyl-1-methyl-N-propan-2-ylimidazole-4-sulfinamide?
The IUPAC name of 2-formyl-1-methyl-N-propan-2-ylimidazole-4-sulfinamide (CID 142201696) is 2-formyl-1-methyl-N-propan-2-ylimidazole-4-sulfinamide.
What is the SMILES notation for 2-formyl-1-methyl-N-propan-2-ylimidazole-4-sulfinamide?
The canonical SMILES for 2-formyl-1-methyl-N-propan-2-ylimidazole-4-sulfinamide is CC(C)NS(=O)c1cn(C)c(C=O)n1.
What is the InChIKey of 2-formyl-1-methyl-N-propan-2-ylimidazole-4-sulfinamide?
The InChIKey is NJFAUBCYDJLLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-6(2)10-14(13)8-4-11(3)7(5-12)9-8/h4-6,10H,1-3H3.
What are the key properties of 2-formyl-1-methyl-N-propan-2-ylimidazole-4-sulfinamide?
2-formyl-1-methyl-N-propan-2-ylimidazole-4-sulfinamide has a molecular weight of 215.28 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-1-methyl-N-propan-2-ylimidazole-4-sulfinamide is sourced from PubChem (CID 142201696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).