(3E)-1-(diaminomethylidene)-3-ethylideneguanidine

C4H9N5 — CID 87452965

IUPAC(3E)-1-(diaminomethylidene)-3-ethylideneguanidine
SMILES[H]/N=C(N=C(N)N)\N=C\C
InChIInChI=1S/C4H9N5/c1-2-8-4(7)9-3(5)6/h2H,1H3,(H5,5,6,7,9)/b8-2+
InChIKeyVGHKYSFHYVDKCV-KRXBUXKQSA-N
MW127.15 g/mol
LogP-0.71
Rot. Bonds

About (3E)-1-(diaminomethylidene)-3-ethylideneguanidine

(3E)-1-(diaminomethylidene)-3-ethylideneguanidine (PubChem CID 87452965) has the molecular formula C4H9N5 and a molecular weight of 127.15 g/mol. Its IUPAC name is (3E)-1-(diaminomethylidene)-3-ethylideneguanidine.

Molecular Properties

Compound Name(3E)-1-(diaminomethylidene)-3-ethylideneguanidine
PubChem CID87452965
Molecular FormulaC4H9N5
Molecular Weight127.15 g/mol
Exact Mass127.09
IUPAC Name(3E)-1-(diaminomethylidene)-3-ethylideneguanidine
SMILES[H]/N=C(N=C(N)N)\N=C\C
InChIInChI=1S/C4H9N5/c1-2-8-4(7)9-3(5)6/h2H,1H3,(H5,5,6,7,9)/b8-2+
InChIKeyVGHKYSFHYVDKCV-KRXBUXKQSA-N
XLogP-0.71
TPSA100.61 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.15
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
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 (3E)-1-(diaminomethylidene)-3-ethylideneguanidine?
The IUPAC name of (3E)-1-(diaminomethylidene)-3-ethylideneguanidine (CID 87452965) is (3E)-1-(diaminomethylidene)-3-ethylideneguanidine.
What is the SMILES notation for (3E)-1-(diaminomethylidene)-3-ethylideneguanidine?
The canonical SMILES for (3E)-1-(diaminomethylidene)-3-ethylideneguanidine is [H]/N=C(N=C(N)N)\N=C\C.
What is the InChIKey of (3E)-1-(diaminomethylidene)-3-ethylideneguanidine?
The InChIKey is VGHKYSFHYVDKCV-KRXBUXKQSA-N. The full InChI is InChI=1S/C4H9N5/c1-2-8-4(7)9-3(5)6/h2H,1H3,(H5,5,6,7,9)/b8-2+.
What are the key properties of (3E)-1-(diaminomethylidene)-3-ethylideneguanidine?
(3E)-1-(diaminomethylidene)-3-ethylideneguanidine has a molecular weight of 127.15 g/mol, XLogP of -0.71, 0 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(diaminomethylidene)-3-ethylideneguanidine is sourced from PubChem (CID 87452965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).