(2,6-diamino-5-ethynylsulfanyl-3-pyridinyl) thiocyanate

C8H6N4S2 — CID 122542962

IUPAC(2,6-diamino-5-ethynylsulfanyl-3-pyridinyl) thiocyanate
SMILESC#CSc1cc(SC#N)c(N)nc1N
InChIInChI=1S/C8H6N4S2/c1-2-13-5-3-6(14-4-9)8(11)12-7(5)10/h1,3H,(H4,10,11,12)
InChIKeyOQUHSTDXHWJDGV-UHFFFAOYSA-N
MW222.30 g/mol
LogP1.50
Rot. Bonds2

About (2,6-diamino-5-ethynylsulfanyl-3-pyridinyl) thiocyanate

(2,6-diamino-5-ethynylsulfanyl-3-pyridinyl) thiocyanate (PubChem CID 122542962) has the molecular formula C8H6N4S2 and a molecular weight of 222.30 g/mol. Its IUPAC name is (2,6-diamino-5-ethynylsulfanyl-3-pyridinyl) thiocyanate.

Molecular Properties

Compound Name(2,6-diamino-5-ethynylsulfanyl-3-pyridinyl) thiocyanate
PubChem CID122542962
Molecular FormulaC8H6N4S2
Molecular Weight222.30 g/mol
Exact Mass222.00
IUPAC Name(2,6-diamino-5-ethynylsulfanyl-3-pyridinyl) thiocyanate
SMILESC#CSc1cc(SC#N)c(N)nc1N
InChIInChI=1S/C8H6N4S2/c1-2-13-5-3-6(14-4-9)8(11)12-7(5)10/h1,3H,(H4,10,11,12)
InChIKeyOQUHSTDXHWJDGV-UHFFFAOYSA-N
XLogP1.50
TPSA88.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.30
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-diamino-5-ethynylsulfanyl-3-pyridinyl) thiocyanate?
The IUPAC name of (2,6-diamino-5-ethynylsulfanyl-3-pyridinyl) thiocyanate (CID 122542962) is (2,6-diamino-5-ethynylsulfanyl-3-pyridinyl) thiocyanate.
What is the SMILES notation for (2,6-diamino-5-ethynylsulfanyl-3-pyridinyl) thiocyanate?
The canonical SMILES for (2,6-diamino-5-ethynylsulfanyl-3-pyridinyl) thiocyanate is C#CSc1cc(SC#N)c(N)nc1N.
What is the InChIKey of (2,6-diamino-5-ethynylsulfanyl-3-pyridinyl) thiocyanate?
The InChIKey is OQUHSTDXHWJDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4S2/c1-2-13-5-3-6(14-4-9)8(11)12-7(5)10/h1,3H,(H4,10,11,12).
What are the key properties of (2,6-diamino-5-ethynylsulfanyl-3-pyridinyl) thiocyanate?
(2,6-diamino-5-ethynylsulfanyl-3-pyridinyl) thiocyanate has a molecular weight of 222.30 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-diamino-5-ethynylsulfanyl-3-pyridinyl) thiocyanate is sourced from PubChem (CID 122542962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).