N'-methanimidoylbut-3-enimidamide

C5H9N3 — CID 165138966

IUPACN'-methanimidoylbut-3-enimidamide
SMILES[H]/N=C/N=C(/N)CC=C
InChIInChI=1S/C5H9N3/c1-2-3-5(7)8-4-6/h2,4H,1,3H2,(H3,6,7,8)
InChIKeyCSULDCNKJZRVEH-UHFFFAOYSA-N
MW111.15 g/mol
LogP0.53
Rot. Bonds3

About N'-methanimidoylbut-3-enimidamide

N'-methanimidoylbut-3-enimidamide (PubChem CID 165138966) has the molecular formula C5H9N3 and a molecular weight of 111.15 g/mol. Its IUPAC name is N'-methanimidoylbut-3-enimidamide.

Molecular Properties

Compound NameN'-methanimidoylbut-3-enimidamide
PubChem CID165138966
Molecular FormulaC5H9N3
Molecular Weight111.15 g/mol
Exact Mass111.08
IUPAC NameN'-methanimidoylbut-3-enimidamide
SMILES[H]/N=C/N=C(/N)CC=C
InChIInChI=1S/C5H9N3/c1-2-3-5(7)8-4-6/h2,4H,1,3H2,(H3,6,7,8)
InChIKeyCSULDCNKJZRVEH-UHFFFAOYSA-N
XLogP0.53
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.15
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-methanimidoylbut-3-enimidamide?
The IUPAC name of N'-methanimidoylbut-3-enimidamide (CID 165138966) is N'-methanimidoylbut-3-enimidamide.
What is the SMILES notation for N'-methanimidoylbut-3-enimidamide?
The canonical SMILES for N'-methanimidoylbut-3-enimidamide is [H]/N=C/N=C(/N)CC=C.
What is the InChIKey of N'-methanimidoylbut-3-enimidamide?
The InChIKey is CSULDCNKJZRVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3/c1-2-3-5(7)8-4-6/h2,4H,1,3H2,(H3,6,7,8).
What are the key properties of N'-methanimidoylbut-3-enimidamide?
N'-methanimidoylbut-3-enimidamide has a molecular weight of 111.15 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methanimidoylbut-3-enimidamide is sourced from PubChem (CID 165138966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).