5-(methylaminomethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine

C9H16N4O3S — CID 106971358

IUPAC5-(methylaminomethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine
SMILESCNCc1nnc(NC2(C)CCS(=O)(=O)C2)o1
InChIInChI=1S/C9H16N4O3S/c1-9(3-4-17(14,15)6-9)11-8-13-12-7(16-8)5-10-2/h10H,3-6H2,1-2H3,(H,11,13)
InChIKeyPXEMJSGOQXUTPM-UHFFFAOYSA-N
MW260.32 g/mol
LogP-0.22
Rot. Bonds4

About 5-(methylaminomethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine

5-(methylaminomethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine (PubChem CID 106971358) has the molecular formula C9H16N4O3S and a molecular weight of 260.32 g/mol. Its IUPAC name is 5-(methylaminomethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(methylaminomethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine
PubChem CID106971358
Molecular FormulaC9H16N4O3S
Molecular Weight260.32 g/mol
Exact Mass260.09
IUPAC Name5-(methylaminomethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine
SMILESCNCc1nnc(NC2(C)CCS(=O)(=O)C2)o1
InChIInChI=1S/C9H16N4O3S/c1-9(3-4-17(14,15)6-9)11-8-13-12-7(16-8)5-10-2/h10H,3-6H2,1-2H3,(H,11,13)
InChIKeyPXEMJSGOQXUTPM-UHFFFAOYSA-N
XLogP-0.22
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(methylaminomethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(methylaminomethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine (CID 106971358) is 5-(methylaminomethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(methylaminomethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(methylaminomethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine is CNCc1nnc(NC2(C)CCS(=O)(=O)C2)o1.
What is the InChIKey of 5-(methylaminomethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine?
The InChIKey is PXEMJSGOQXUTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3S/c1-9(3-4-17(14,15)6-9)11-8-13-12-7(16-8)5-10-2/h10H,3-6H2,1-2H3,(H,11,13).
What are the key properties of 5-(methylaminomethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine?
5-(methylaminomethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine has a molecular weight of 260.32 g/mol, XLogP of -0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylaminomethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106971358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).