isocyanic acid;isothiocyanic acid;1,3,5-triazine

C6H6N6OS2 — CID 173352861

IUPACisocyanic acid;isothiocyanic acid;1,3,5-triazine
SMILESN=C=O.N=C=S.N=C=S.c1ncncn1
InChIInChI=1S/C3H3N3.CHNO.2CHNS/c1-4-2-6-3-5-1;3*2-1-3/h1-3H;3*2H
InChIKeyDMYNEJCUCFVFEK-UHFFFAOYSA-N
MW242.29 g/mol
LogP1.11
Rot. Bonds

About isocyanic acid;isothiocyanic acid;1,3,5-triazine

isocyanic acid;isothiocyanic acid;1,3,5-triazine (PubChem CID 173352861) has the molecular formula C6H6N6OS2 and a molecular weight of 242.29 g/mol. Its IUPAC name is isocyanic acid;isothiocyanic acid;1,3,5-triazine.

Molecular Properties

Compound Nameisocyanic acid;isothiocyanic acid;1,3,5-triazine
PubChem CID173352861
Molecular FormulaC6H6N6OS2
Molecular Weight242.29 g/mol
Exact Mass242.00
IUPAC Nameisocyanic acid;isothiocyanic acid;1,3,5-triazine
SMILESN=C=O.N=C=S.N=C=S.c1ncncn1
InChIInChI=1S/C3H3N3.CHNO.2CHNS/c1-4-2-6-3-5-1;3*2-1-3/h1-3H;3*2H
InChIKeyDMYNEJCUCFVFEK-UHFFFAOYSA-N
XLogP1.11
TPSA127.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze isocyanic acid;isothiocyanic acid;1,3,5-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;isothiocyanic acid;1,3,5-triazine?
The IUPAC name of isocyanic acid;isothiocyanic acid;1,3,5-triazine (CID 173352861) is isocyanic acid;isothiocyanic acid;1,3,5-triazine.
What is the SMILES notation for isocyanic acid;isothiocyanic acid;1,3,5-triazine?
The canonical SMILES for isocyanic acid;isothiocyanic acid;1,3,5-triazine is N=C=O.N=C=S.N=C=S.c1ncncn1.
What is the InChIKey of isocyanic acid;isothiocyanic acid;1,3,5-triazine?
The InChIKey is DMYNEJCUCFVFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N3.CHNO.2CHNS/c1-4-2-6-3-5-1;3*2-1-3/h1-3H;3*2H.
What are the key properties of isocyanic acid;isothiocyanic acid;1,3,5-triazine?
isocyanic acid;isothiocyanic acid;1,3,5-triazine has a molecular weight of 242.29 g/mol, XLogP of 1.11, 0 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;isothiocyanic acid;1,3,5-triazine is sourced from PubChem (CID 173352861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).