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'}

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

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Related Compounds

2-[[[(E)-[amino-(cyanoamino)methylidene]amino]methylamino]methyl]-1-(aminomethyl)-3-cyanoguanidine
CID 138749401
1-[[[amino-(cyanoamino)methylidene]amino]methyl]-2-methylguanidine
CID 59426525
1-[6-[[amino-(cyanoamino)methylidene]amino]hexyl]-2-cyanoguanidine
CID 176517039
2-cyano-1-[(N'-cyanocarbamimidoyl)amino]guanidine
CID 91179638
1-cyano-2-(4-sulfanylidenebutyl)guanidine
CID 22712754
2-[3-[3-[[amino-(cyanoamino)methylidene]amino]propyl-methylamino]propyl]-1-cyanoguanidine
CID 71325810
1-cyano-2-[(2Z)-3,7-dimethylocta-2,6-dienyl]guanidine
CID 142011697
1-cyano-2-(2,2-diphenylethyl)guanidine
CID 142011471
1-cyano-2-(3-ethoxypropyl)guanidine
CID 54397686
2-(6-carbamimidamidohexyl)-1-cyanoguanidine
CID 176546132
2-[3-[4-[3-[[amino-(cyanoamino)methylidene]amino]propoxy]phenoxy]propyl]-1-cyanoguanidine
CID 86121328
N-[6-[[amino-(cyanoamino)methylidene]amino]hexyl]-2,2-dimethylpropanamide
CID 169436852

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).