[4-(cyanoamino)-6-(iminomethylideneamino)-1,3,5-triazin-2-yl]cyanamide

C6H3N9 — CID 102353617

IUPAC[4-(cyanoamino)-6-(iminomethylideneamino)-1,3,5-triazin-2-yl]cyanamide
SMILESN#CNc1nc(N=C=N)nc(NC#N)n1
InChIInChI=1S/C6H3N9/c7-1-10-4-13-5(11-2-8)15-6(14-4)12-3-9/h7H,(H2,11,12,13,14,15)
InChIKeyGDWKMVGKXRUVAB-UHFFFAOYSA-N
MW201.15 g/mol
LogP0.04
Rot. Bonds3

About [4-(cyanoamino)-6-(iminomethylideneamino)-1,3,5-triazin-2-yl]cyanamide

[4-(cyanoamino)-6-(iminomethylideneamino)-1,3,5-triazin-2-yl]cyanamide (PubChem CID 102353617) has the molecular formula C6H3N9 and a molecular weight of 201.15 g/mol. Its IUPAC name is [4-(cyanoamino)-6-(iminomethylideneamino)-1,3,5-triazin-2-yl]cyanamide.

Molecular Properties

Compound Name[4-(cyanoamino)-6-(iminomethylideneamino)-1,3,5-triazin-2-yl]cyanamide
PubChem CID102353617
Molecular FormulaC6H3N9
Molecular Weight201.15 g/mol
Exact Mass201.05
IUPAC Name[4-(cyanoamino)-6-(iminomethylideneamino)-1,3,5-triazin-2-yl]cyanamide
SMILESN#CNc1nc(N=C=N)nc(NC#N)n1
InChIInChI=1S/C6H3N9/c7-1-10-4-13-5(11-2-8)15-6(14-4)12-3-9/h7H,(H2,11,12,13,14,15)
InChIKeyGDWKMVGKXRUVAB-UHFFFAOYSA-N
XLogP0.04
TPSA146.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.15
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

[4,6-bis(cyanoamino)-1,3,5-triazin-2-yl]iminomethylideneazanide
CID 102353616
[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]cyanamide
CID 12539665
(4,5,6-triaminopyrimidin-2-yl)cyanamide
CID 59064757
[2,5-difluoro-4-(iminomethylideneamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]cyanamide
CID 176532278
(8-hydroxy-4-methylquinazolin-2-yl)cyanamide
CID 170701789
(1,4-dimethyl-6-oxopyrimidin-2-yl)cyanamide
CID 140972439
[4-methyl-6-(2-methylpropoxy)pyrimidin-2-yl]cyanamide
CID 19841607
5,6,7,8-tetrahydroquinazolin-2-ylcyanamide
CID 56921682
hydron;2-N,4-N,6-N-trimethyl-1,3,5-triazine-2,4,6-triamine;trihydrate
CID 174669762
ethyl 2-[[4-(cyanoamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate
CID 655506
[4-[4-(cyanoamino)phenyl]phenyl]cyanamide
CID 12974293
[5-(4-methylphenyl)pyrimidin-2-yl]cyanamide
CID 116975457

Frequently Asked Questions

What is the IUPAC name of [4-(cyanoamino)-6-(iminomethylideneamino)-1,3,5-triazin-2-yl]cyanamide?
The IUPAC name of [4-(cyanoamino)-6-(iminomethylideneamino)-1,3,5-triazin-2-yl]cyanamide (CID 102353617) is [4-(cyanoamino)-6-(iminomethylideneamino)-1,3,5-triazin-2-yl]cyanamide.
What is the SMILES notation for [4-(cyanoamino)-6-(iminomethylideneamino)-1,3,5-triazin-2-yl]cyanamide?
The canonical SMILES for [4-(cyanoamino)-6-(iminomethylideneamino)-1,3,5-triazin-2-yl]cyanamide is N#CNc1nc(N=C=N)nc(NC#N)n1.
What is the InChIKey of [4-(cyanoamino)-6-(iminomethylideneamino)-1,3,5-triazin-2-yl]cyanamide?
The InChIKey is GDWKMVGKXRUVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N9/c7-1-10-4-13-5(11-2-8)15-6(14-4)12-3-9/h7H,(H2,11,12,13,14,15).
What are the key properties of [4-(cyanoamino)-6-(iminomethylideneamino)-1,3,5-triazin-2-yl]cyanamide?
[4-(cyanoamino)-6-(iminomethylideneamino)-1,3,5-triazin-2-yl]cyanamide has a molecular weight of 201.15 g/mol, XLogP of 0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyanoamino)-6-(iminomethylideneamino)-1,3,5-triazin-2-yl]cyanamide is sourced from PubChem (CID 102353617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).