N'-(1,1-dioxothiolan-3-yl)ethanimidamide

C6H12N2O2S — CID 63173447

IUPACN'-(1,1-dioxothiolan-3-yl)ethanimidamide
SMILESC/C(N)=N\C1CCS(=O)(=O)C1
InChIInChI=1S/C6H12N2O2S/c1-5(7)8-6-2-3-11(9,10)4-6/h6H,2-4H2,1H3,(H2,7,8)
InChIKeyJCXXVCNLBQTKPK-UHFFFAOYSA-N
MW176.24 g/mol
LogP-0.45
Rot. Bonds1

About N'-(1,1-dioxothiolan-3-yl)ethanimidamide

N'-(1,1-dioxothiolan-3-yl)ethanimidamide (PubChem CID 63173447) has the molecular formula C6H12N2O2S and a molecular weight of 176.24 g/mol. Its IUPAC name is N'-(1,1-dioxothiolan-3-yl)ethanimidamide.

Molecular Properties

Compound NameN'-(1,1-dioxothiolan-3-yl)ethanimidamide
PubChem CID63173447
Molecular FormulaC6H12N2O2S
Molecular Weight176.24 g/mol
Exact Mass176.06
IUPAC NameN'-(1,1-dioxothiolan-3-yl)ethanimidamide
SMILESC/C(N)=N\C1CCS(=O)(=O)C1
InChIInChI=1S/C6H12N2O2S/c1-5(7)8-6-2-3-11(9,10)4-6/h6H,2-4H2,1H3,(H2,7,8)
InChIKeyJCXXVCNLBQTKPK-UHFFFAOYSA-N
XLogP-0.45
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N'-(1,1-dioxothiolan-3-yl)ethanimidamide?
The IUPAC name of N'-(1,1-dioxothiolan-3-yl)ethanimidamide (CID 63173447) is N'-(1,1-dioxothiolan-3-yl)ethanimidamide.
What is the SMILES notation for N'-(1,1-dioxothiolan-3-yl)ethanimidamide?
The canonical SMILES for N'-(1,1-dioxothiolan-3-yl)ethanimidamide is C/C(N)=N\C1CCS(=O)(=O)C1.
What is the InChIKey of N'-(1,1-dioxothiolan-3-yl)ethanimidamide?
The InChIKey is JCXXVCNLBQTKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2S/c1-5(7)8-6-2-3-11(9,10)4-6/h6H,2-4H2,1H3,(H2,7,8).
What are the key properties of N'-(1,1-dioxothiolan-3-yl)ethanimidamide?
N'-(1,1-dioxothiolan-3-yl)ethanimidamide has a molecular weight of 176.24 g/mol, XLogP of -0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,1-dioxothiolan-3-yl)ethanimidamide is sourced from PubChem (CID 63173447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).