1-(ethylideneamino)-3-iminourea

C3H6N4O — CID 54056082

IUPAC1-(ethylideneamino)-3-iminourea
SMILES[H]/N=N/C(=O)NN=CC
InChIInChI=1S/C3H6N4O/c1-2-5-7-3(8)6-4/h2,4H,1H3,(H,7,8)/b5-2?,6-4+
InChIKeyLWIVKDBDMVIBHU-CGPQTBSYSA-N
MW114.11 g/mol
LogP0.73
Rot. Bonds1

About 1-(ethylideneamino)-3-iminourea

1-(ethylideneamino)-3-iminourea (PubChem CID 54056082) has the molecular formula C3H6N4O and a molecular weight of 114.11 g/mol. Its IUPAC name is 1-(ethylideneamino)-3-iminourea.

Molecular Properties

Compound Name1-(ethylideneamino)-3-iminourea
PubChem CID54056082
Molecular FormulaC3H6N4O
Molecular Weight114.11 g/mol
Exact Mass114.05
IUPAC Name1-(ethylideneamino)-3-iminourea
SMILES[H]/N=N/C(=O)NN=CC
InChIInChI=1S/C3H6N4O/c1-2-5-7-3(8)6-4/h2,4H,1H3,(H,7,8)/b5-2?,6-4+
InChIKeyLWIVKDBDMVIBHU-CGPQTBSYSA-N
XLogP0.73
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.11
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(ethylideneamino)-3-iminourea?
The IUPAC name of 1-(ethylideneamino)-3-iminourea (CID 54056082) is 1-(ethylideneamino)-3-iminourea.
What is the SMILES notation for 1-(ethylideneamino)-3-iminourea?
The canonical SMILES for 1-(ethylideneamino)-3-iminourea is [H]/N=N/C(=O)NN=CC.
What is the InChIKey of 1-(ethylideneamino)-3-iminourea?
The InChIKey is LWIVKDBDMVIBHU-CGPQTBSYSA-N. The full InChI is InChI=1S/C3H6N4O/c1-2-5-7-3(8)6-4/h2,4H,1H3,(H,7,8)/b5-2?,6-4+.
What are the key properties of 1-(ethylideneamino)-3-iminourea?
1-(ethylideneamino)-3-iminourea has a molecular weight of 114.11 g/mol, XLogP of 0.73, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylideneamino)-3-iminourea is sourced from PubChem (CID 54056082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).