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

C7H5N5S2 — CID 2817763

IUPAC(2,6-diamino-5-thiocyanato-3-pyridinyl) thiocyanate
SMILESN#CSc1cc(SC#N)c(N)nc1N
InChIInChI=1S/C7H5N5S2/c8-2-13-4-1-5(14-3-9)7(11)12-6(4)10/h1H,(H4,10,11,12)
InChIKeyZXOBLNBVNROVLC-UHFFFAOYSA-N
MW223.29 g/mol
LogP1.39
Rot. Bonds2

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

(2,6-diamino-5-thiocyanato-3-pyridinyl) thiocyanate (PubChem CID 2817763) has the molecular formula C7H5N5S2 and a molecular weight of 223.29 g/mol. Its IUPAC name is (2,6-diamino-5-thiocyanato-3-pyridinyl) thiocyanate.

Molecular Properties

Compound Name(2,6-diamino-5-thiocyanato-3-pyridinyl) thiocyanate
PubChem CID2817763
Molecular FormulaC7H5N5S2
Molecular Weight223.29 g/mol
Exact Mass223.00
IUPAC Name(2,6-diamino-5-thiocyanato-3-pyridinyl) thiocyanate
SMILESN#CSc1cc(SC#N)c(N)nc1N
InChIInChI=1S/C7H5N5S2/c8-2-13-4-1-5(14-3-9)7(11)12-6(4)10/h1H,(H4,10,11,12)
InChIKeyZXOBLNBVNROVLC-UHFFFAOYSA-N
XLogP1.39
TPSA112.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-diamino-5-thiocyanato-3-pyridinyl) thiocyanate?
The IUPAC name of (2,6-diamino-5-thiocyanato-3-pyridinyl) thiocyanate (CID 2817763) is (2,6-diamino-5-thiocyanato-3-pyridinyl) thiocyanate.
What is the SMILES notation for (2,6-diamino-5-thiocyanato-3-pyridinyl) thiocyanate?
The canonical SMILES for (2,6-diamino-5-thiocyanato-3-pyridinyl) thiocyanate is N#CSc1cc(SC#N)c(N)nc1N.
What is the InChIKey of (2,6-diamino-5-thiocyanato-3-pyridinyl) thiocyanate?
The InChIKey is ZXOBLNBVNROVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N5S2/c8-2-13-4-1-5(14-3-9)7(11)12-6(4)10/h1H,(H4,10,11,12).
What are the key properties of (2,6-diamino-5-thiocyanato-3-pyridinyl) thiocyanate?
(2,6-diamino-5-thiocyanato-3-pyridinyl) thiocyanate has a molecular weight of 223.29 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-diamino-5-thiocyanato-3-pyridinyl) thiocyanate is sourced from PubChem (CID 2817763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).