(5-nitro-6-thiocyanatopyrimidin-4-yl) thiocyanate

C6HN5O2S2 — CID 156766962

IUPAC(5-nitro-6-thiocyanatopyrimidin-4-yl) thiocyanate
SMILESN#CSc1ncnc(SC#N)c1[N+](=O)[O-]
InChIInChI=1S/C6HN5O2S2/c7-1-14-5-4(11(12)13)6(15-2-8)10-3-9-5/h3H
InChIKeyPZVUUGNMHIVNEG-UHFFFAOYSA-N
MW239.24 g/mol
LogP1.53
Rot. Bonds3

About (5-nitro-6-thiocyanatopyrimidin-4-yl) thiocyanate

(5-nitro-6-thiocyanatopyrimidin-4-yl) thiocyanate (PubChem CID 156766962) has the molecular formula C6HN5O2S2 and a molecular weight of 239.24 g/mol. Its IUPAC name is (5-nitro-6-thiocyanatopyrimidin-4-yl) thiocyanate.

Molecular Properties

Compound Name(5-nitro-6-thiocyanatopyrimidin-4-yl) thiocyanate
PubChem CID156766962
Molecular FormulaC6HN5O2S2
Molecular Weight239.24 g/mol
Exact Mass238.96
IUPAC Name(5-nitro-6-thiocyanatopyrimidin-4-yl) thiocyanate
SMILESN#CSc1ncnc(SC#N)c1[N+](=O)[O-]
InChIInChI=1S/C6HN5O2S2/c7-1-14-5-4(11(12)13)6(15-2-8)10-3-9-5/h3H
InChIKeyPZVUUGNMHIVNEG-UHFFFAOYSA-N
XLogP1.53
TPSA116.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-nitro-6-thiocyanatopyrimidin-4-yl) thiocyanate?
The IUPAC name of (5-nitro-6-thiocyanatopyrimidin-4-yl) thiocyanate (CID 156766962) is (5-nitro-6-thiocyanatopyrimidin-4-yl) thiocyanate.
What is the SMILES notation for (5-nitro-6-thiocyanatopyrimidin-4-yl) thiocyanate?
The canonical SMILES for (5-nitro-6-thiocyanatopyrimidin-4-yl) thiocyanate is N#CSc1ncnc(SC#N)c1[N+](=O)[O-].
What is the InChIKey of (5-nitro-6-thiocyanatopyrimidin-4-yl) thiocyanate?
The InChIKey is PZVUUGNMHIVNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HN5O2S2/c7-1-14-5-4(11(12)13)6(15-2-8)10-3-9-5/h3H.
What are the key properties of (5-nitro-6-thiocyanatopyrimidin-4-yl) thiocyanate?
(5-nitro-6-thiocyanatopyrimidin-4-yl) thiocyanate has a molecular weight of 239.24 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitro-6-thiocyanatopyrimidin-4-yl) thiocyanate is sourced from PubChem (CID 156766962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).