N'-(3-methylsulfonylpropyl)ethanimidamide

C6H14N2O2S — CID 63173304

IUPACN'-(3-methylsulfonylpropyl)ethanimidamide
SMILESC/C(N)=N\CCCS(C)(=O)=O
InChIInChI=1S/C6H14N2O2S/c1-6(7)8-4-3-5-11(2,9)10/h3-5H2,1-2H3,(H2,7,8)
InChIKeyZWQFMFFWNZGQRN-UHFFFAOYSA-N
MW178.26 g/mol
LogP-0.20
Rot. Bonds4

About N'-(3-methylsulfonylpropyl)ethanimidamide

N'-(3-methylsulfonylpropyl)ethanimidamide (PubChem CID 63173304) has the molecular formula C6H14N2O2S and a molecular weight of 178.26 g/mol. Its IUPAC name is N'-(3-methylsulfonylpropyl)ethanimidamide.

Molecular Properties

Compound NameN'-(3-methylsulfonylpropyl)ethanimidamide
PubChem CID63173304
Molecular FormulaC6H14N2O2S
Molecular Weight178.26 g/mol
Exact Mass178.08
IUPAC NameN'-(3-methylsulfonylpropyl)ethanimidamide
SMILESC/C(N)=N\CCCS(C)(=O)=O
InChIInChI=1S/C6H14N2O2S/c1-6(7)8-4-3-5-11(2,9)10/h3-5H2,1-2H3,(H2,7,8)
InChIKeyZWQFMFFWNZGQRN-UHFFFAOYSA-N
XLogP-0.20
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(3-methylsulfonylpropyl)ethanimidamide?
The IUPAC name of N'-(3-methylsulfonylpropyl)ethanimidamide (CID 63173304) is N'-(3-methylsulfonylpropyl)ethanimidamide.
What is the SMILES notation for N'-(3-methylsulfonylpropyl)ethanimidamide?
The canonical SMILES for N'-(3-methylsulfonylpropyl)ethanimidamide is C/C(N)=N\CCCS(C)(=O)=O.
What is the InChIKey of N'-(3-methylsulfonylpropyl)ethanimidamide?
The InChIKey is ZWQFMFFWNZGQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2S/c1-6(7)8-4-3-5-11(2,9)10/h3-5H2,1-2H3,(H2,7,8).
What are the key properties of N'-(3-methylsulfonylpropyl)ethanimidamide?
N'-(3-methylsulfonylpropyl)ethanimidamide has a molecular weight of 178.26 g/mol, XLogP of -0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methylsulfonylpropyl)ethanimidamide is sourced from PubChem (CID 63173304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).