1,3-dimethylideneguanidine;methane

C4H9N3 — CID 158965440

IUPAC1,3-dimethylideneguanidine;methane
SMILESC.[H]N=C(N=C)N=C
InChIInChI=1S/C3H5N3.CH4/c1-5-3(4)6-2;/h4H,1-2H2;1H4
InChIKeyJNDIFKDQJSEAEK-UHFFFAOYSA-N
MW99.14 g/mol
LogP0.96
Rot. Bonds

About 1,3-dimethylideneguanidine;methane

1,3-dimethylideneguanidine;methane (PubChem CID 158965440) has the molecular formula C4H9N3 and a molecular weight of 99.14 g/mol. Its IUPAC name is 1,3-dimethylideneguanidine;methane.

Molecular Properties

Compound Name1,3-dimethylideneguanidine;methane
PubChem CID158965440
Molecular FormulaC4H9N3
Molecular Weight99.14 g/mol
Exact Mass99.08
IUPAC Name1,3-dimethylideneguanidine;methane
SMILESC.[H]N=C(N=C)N=C
InChIInChI=1S/C3H5N3.CH4/c1-5-3(4)6-2;/h4H,1-2H2;1H4
InChIKeyJNDIFKDQJSEAEK-UHFFFAOYSA-N
XLogP0.96
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.14
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1,3-dimethylideneguanidine;methane?
The IUPAC name of 1,3-dimethylideneguanidine;methane (CID 158965440) is 1,3-dimethylideneguanidine;methane.
What is the SMILES notation for 1,3-dimethylideneguanidine;methane?
The canonical SMILES for 1,3-dimethylideneguanidine;methane is C.[H]N=C(N=C)N=C.
What is the InChIKey of 1,3-dimethylideneguanidine;methane?
The InChIKey is JNDIFKDQJSEAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N3.CH4/c1-5-3(4)6-2;/h4H,1-2H2;1H4.
What are the key properties of 1,3-dimethylideneguanidine;methane?
1,3-dimethylideneguanidine;methane has a molecular weight of 99.14 g/mol, XLogP of 0.96, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylideneguanidine;methane is sourced from PubChem (CID 158965440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).