1-[[[amino-(cyanoamino)methylidene]amino]methyl]-3-cyano-2-[[(N'-cyanocarbamimidoyl)amino]methyl]guanidine

C8H12N12 — CID 176520531

IUPAC1-[[[amino-(cyanoamino)methylidene]amino]methyl]-3-cyano-2-[[(N'-cyanocarbamimidoyl)amino]methyl]guanidine
SMILESN#C/N=C(\N)NCN=C(NC#N)NCN=C(N)NC#N
InChIInChI=1S/C8H12N12/c9-1-14-6(12)17-4-19-8(16-3-11)20-5-18-7(13)15-2-10/h4-5H2,(H3,12,14,17)(H3,13,15,18)(H2,16,19,20)
InChIKeyFYWGAEVBSBIFBG-UHFFFAOYSA-N
MW276.27 g/mol
LogP-3.31
Rot. Bonds4

About 1-[[[amino-(cyanoamino)methylidene]amino]methyl]-3-cyano-2-[[(N'-cyanocarbamimidoyl)amino]methyl]guanidine

1-[[[amino-(cyanoamino)methylidene]amino]methyl]-3-cyano-2-[[(N'-cyanocarbamimidoyl)amino]methyl]guanidine (PubChem CID 176520531) has the molecular formula C8H12N12 and a molecular weight of 276.27 g/mol. Its IUPAC name is 1-[[[amino-(cyanoamino)methylidene]amino]methyl]-3-cyano-2-[[(N'-cyanocarbamimidoyl)amino]methyl]guanidine.

Molecular Properties

Compound Name1-[[[amino-(cyanoamino)methylidene]amino]methyl]-3-cyano-2-[[(N'-cyanocarbamimidoyl)amino]methyl]guanidine
PubChem CID176520531
Molecular FormulaC8H12N12
Molecular Weight276.27 g/mol
Exact Mass276.13
IUPAC Name1-[[[amino-(cyanoamino)methylidene]amino]methyl]-3-cyano-2-[[(N'-cyanocarbamimidoyl)amino]methyl]guanidine
SMILESN#C/N=C(\N)NCN=C(NC#N)NCN=C(N)NC#N
InChIInChI=1S/C8H12N12/c9-1-14-6(12)17-4-19-8(16-3-11)20-5-18-7(13)15-2-10/h4-5H2,(H3,12,14,17)(H3,13,15,18)(H2,16,19,20)
InChIKeyFYWGAEVBSBIFBG-UHFFFAOYSA-N
XLogP-3.31
TPSA208.61 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.27
LogP ≤ 5-3.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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-[[[amino-(cyanoamino)methylidene]amino]methyl]-3-cyano-2-[[(N'-cyanocarbamimidoyl)amino]methyl]guanidine?
The IUPAC name of 1-[[[amino-(cyanoamino)methylidene]amino]methyl]-3-cyano-2-[[(N'-cyanocarbamimidoyl)amino]methyl]guanidine (CID 176520531) is 1-[[[amino-(cyanoamino)methylidene]amino]methyl]-3-cyano-2-[[(N'-cyanocarbamimidoyl)amino]methyl]guanidine.
What is the SMILES notation for 1-[[[amino-(cyanoamino)methylidene]amino]methyl]-3-cyano-2-[[(N'-cyanocarbamimidoyl)amino]methyl]guanidine?
The canonical SMILES for 1-[[[amino-(cyanoamino)methylidene]amino]methyl]-3-cyano-2-[[(N'-cyanocarbamimidoyl)amino]methyl]guanidine is N#C/N=C(\N)NCN=C(NC#N)NCN=C(N)NC#N.
What is the InChIKey of 1-[[[amino-(cyanoamino)methylidene]amino]methyl]-3-cyano-2-[[(N'-cyanocarbamimidoyl)amino]methyl]guanidine?
The InChIKey is FYWGAEVBSBIFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N12/c9-1-14-6(12)17-4-19-8(16-3-11)20-5-18-7(13)15-2-10/h4-5H2,(H3,12,14,17)(H3,13,15,18)(H2,16,19,20).
What are the key properties of 1-[[[amino-(cyanoamino)methylidene]amino]methyl]-3-cyano-2-[[(N'-cyanocarbamimidoyl)amino]methyl]guanidine?
1-[[[amino-(cyanoamino)methylidene]amino]methyl]-3-cyano-2-[[(N'-cyanocarbamimidoyl)amino]methyl]guanidine has a molecular weight of 276.27 g/mol, XLogP of -3.31, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[amino-(cyanoamino)methylidene]amino]methyl]-3-cyano-2-[[(N'-cyanocarbamimidoyl)amino]methyl]guanidine is sourced from PubChem (CID 176520531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).