2-cyano-1-[(N'-cyanocarbamimidoyl)amino]guanidine

C4H6N8 — CID 91179638

IUPAC2-cyano-1-[(N'-cyanocarbamimidoyl)amino]guanidine
SMILESN#C/N=C(\N)NN/C(N)=N/C#N
InChIInChI=1S/C4H6N8/c5-1-9-3(7)11-12-4(8)10-2-6/h(H3,7,9,11)(H3,8,10,12)
InChIKeyKDCPAPMHYWAGHA-UHFFFAOYSA-N
MW166.15 g/mol
LogP-2.33
Rot. Bonds

About 2-cyano-1-[(N'-cyanocarbamimidoyl)amino]guanidine

2-cyano-1-[(N'-cyanocarbamimidoyl)amino]guanidine (PubChem CID 91179638) has the molecular formula C4H6N8 and a molecular weight of 166.15 g/mol. Its IUPAC name is 2-cyano-1-[(N'-cyanocarbamimidoyl)amino]guanidine.

Molecular Properties

Compound Name2-cyano-1-[(N'-cyanocarbamimidoyl)amino]guanidine
PubChem CID91179638
Molecular FormulaC4H6N8
Molecular Weight166.15 g/mol
Exact Mass166.07
IUPAC Name2-cyano-1-[(N'-cyanocarbamimidoyl)amino]guanidine
SMILESN#C/N=C(\N)NN/C(N)=N/C#N
InChIInChI=1S/C4H6N8/c5-1-9-3(7)11-12-4(8)10-2-6/h(H3,7,9,11)(H3,8,10,12)
InChIKeyKDCPAPMHYWAGHA-UHFFFAOYSA-N
XLogP-2.33
TPSA148.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.15
LogP ≤ 5-2.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 2-cyano-1-[(N'-cyanocarbamimidoyl)amino]guanidine?
The IUPAC name of 2-cyano-1-[(N'-cyanocarbamimidoyl)amino]guanidine (CID 91179638) is 2-cyano-1-[(N'-cyanocarbamimidoyl)amino]guanidine.
What is the SMILES notation for 2-cyano-1-[(N'-cyanocarbamimidoyl)amino]guanidine?
The canonical SMILES for 2-cyano-1-[(N'-cyanocarbamimidoyl)amino]guanidine is N#C/N=C(\N)NN/C(N)=N/C#N.
What is the InChIKey of 2-cyano-1-[(N'-cyanocarbamimidoyl)amino]guanidine?
The InChIKey is KDCPAPMHYWAGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N8/c5-1-9-3(7)11-12-4(8)10-2-6/h(H3,7,9,11)(H3,8,10,12).
What are the key properties of 2-cyano-1-[(N'-cyanocarbamimidoyl)amino]guanidine?
2-cyano-1-[(N'-cyanocarbamimidoyl)amino]guanidine has a molecular weight of 166.15 g/mol, XLogP of -2.33, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1-[(N'-cyanocarbamimidoyl)amino]guanidine is sourced from PubChem (CID 91179638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).