4-methylsulfonylbutanimidamide

C5H12N2O2S — CID 63191598

IUPAC4-methylsulfonylbutanimidamide
SMILES[H]/N=C(\N)CCCS(C)(=O)=O
InChIInChI=1S/C5H12N2O2S/c1-10(8,9)4-2-3-5(6)7/h2-4H2,1H3,(H3,6,7)
InChIKeyDTDQOKLQBWJSMX-UHFFFAOYSA-N
MW164.23 g/mol
LogP-0.25
Rot. Bonds4

About 4-methylsulfonylbutanimidamide

4-methylsulfonylbutanimidamide (PubChem CID 63191598) has the molecular formula C5H12N2O2S and a molecular weight of 164.23 g/mol. Its IUPAC name is 4-methylsulfonylbutanimidamide.

Molecular Properties

Compound Name4-methylsulfonylbutanimidamide
PubChem CID63191598
Molecular FormulaC5H12N2O2S
Molecular Weight164.23 g/mol
Exact Mass164.06
IUPAC Name4-methylsulfonylbutanimidamide
SMILES[H]/N=C(\N)CCCS(C)(=O)=O
InChIInChI=1S/C5H12N2O2S/c1-10(8,9)4-2-3-5(6)7/h2-4H2,1H3,(H3,6,7)
InChIKeyDTDQOKLQBWJSMX-UHFFFAOYSA-N
XLogP-0.25
TPSA84.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-4-iminobutane-1-sulfonic acid
CID 71349118
3-[N-(3-methylsulfonylpropyl)anilino]propanimidamide
CID 63191645
octadecanediimidamide;dihydrochloride
CID 24741615
butanediimidamide;dihydrochloride
CID 88614640
(4-amino-4-iminobutyl) acetate
CID 118644708
2-methylsulfonylethyl carbamimidothioate
CID 3799956
8-amino-8-iminooctanoic acid
CID 139654610
formic acid;octadecanimidamide
CID 160757976
(5-amino-5-iminopentyl) acetate
CID 54523282
(1,6-diamino-6-iminohexylidene)azanium
CID 156621618
5-hydroxy-5-methylhexanimidamide
CID 159996634
5-amino-6-oxoheptanimidamide
CID 58534097

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonylbutanimidamide?
The IUPAC name of 4-methylsulfonylbutanimidamide (CID 63191598) is 4-methylsulfonylbutanimidamide.
What is the SMILES notation for 4-methylsulfonylbutanimidamide?
The canonical SMILES for 4-methylsulfonylbutanimidamide is [H]/N=C(\N)CCCS(C)(=O)=O.
What is the InChIKey of 4-methylsulfonylbutanimidamide?
The InChIKey is DTDQOKLQBWJSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O2S/c1-10(8,9)4-2-3-5(6)7/h2-4H2,1H3,(H3,6,7).
What are the key properties of 4-methylsulfonylbutanimidamide?
4-methylsulfonylbutanimidamide has a molecular weight of 164.23 g/mol, XLogP of -0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonylbutanimidamide is sourced from PubChem (CID 63191598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).