(4,6-diaminopyrimidin-5-yl) thiocyanate

C5H5N5S — CID 2817455

IUPAC(4,6-diaminopyrimidin-5-yl) thiocyanate
SMILESN#CSc1c(N)ncnc1N
InChIInChI=1S/C5H5N5S/c6-1-11-3-4(7)9-2-10-5(3)8/h2H,(H4,7,8,9,10)
InChIKeyNFUYLGAEBMMVJU-UHFFFAOYSA-N
MW167.20 g/mol
LogP0.21
Rot. Bonds1

About (4,6-diaminopyrimidin-5-yl) thiocyanate

(4,6-diaminopyrimidin-5-yl) thiocyanate (PubChem CID 2817455) has the molecular formula C5H5N5S and a molecular weight of 167.20 g/mol. Its IUPAC name is (4,6-diaminopyrimidin-5-yl) thiocyanate.

Molecular Properties

Compound Name(4,6-diaminopyrimidin-5-yl) thiocyanate
PubChem CID2817455
Molecular FormulaC5H5N5S
Molecular Weight167.20 g/mol
Exact Mass167.03
IUPAC Name(4,6-diaminopyrimidin-5-yl) thiocyanate
SMILESN#CSc1c(N)ncnc1N
InChIInChI=1S/C5H5N5S/c6-1-11-3-4(7)9-2-10-5(3)8/h2H,(H4,7,8,9,10)
InChIKeyNFUYLGAEBMMVJU-UHFFFAOYSA-N
XLogP0.21
TPSA101.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.20
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze (4,6-diaminopyrimidin-5-yl) thiocyanate 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 (4,6-diaminopyrimidin-5-yl) thiocyanate?
The IUPAC name of (4,6-diaminopyrimidin-5-yl) thiocyanate (CID 2817455) is (4,6-diaminopyrimidin-5-yl) thiocyanate.
What is the SMILES notation for (4,6-diaminopyrimidin-5-yl) thiocyanate?
The canonical SMILES for (4,6-diaminopyrimidin-5-yl) thiocyanate is N#CSc1c(N)ncnc1N.
What is the InChIKey of (4,6-diaminopyrimidin-5-yl) thiocyanate?
The InChIKey is NFUYLGAEBMMVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N5S/c6-1-11-3-4(7)9-2-10-5(3)8/h2H,(H4,7,8,9,10).
What are the key properties of (4,6-diaminopyrimidin-5-yl) thiocyanate?
(4,6-diaminopyrimidin-5-yl) thiocyanate has a molecular weight of 167.20 g/mol, XLogP of 0.21, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-diaminopyrimidin-5-yl) thiocyanate is sourced from PubChem (CID 2817455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).