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

C7H7N3O2S — CID 126553491

IUPAC(4,6-dimethoxypyrimidin-5-yl) thiocyanate
SMILESCOc1ncnc(OC)c1SC#N
InChIInChI=1S/C7H7N3O2S/c1-11-6-5(13-3-8)7(12-2)10-4-9-6/h4H,1-2H3
InChIKeyKWVKAMCHGVCDBG-UHFFFAOYSA-N
MW197.22 g/mol
LogP1.07
Rot. Bonds3

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

(4,6-dimethoxypyrimidin-5-yl) thiocyanate (PubChem CID 126553491) has the molecular formula C7H7N3O2S and a molecular weight of 197.22 g/mol. Its IUPAC name is (4,6-dimethoxypyrimidin-5-yl) thiocyanate.

Molecular Properties

Compound Name(4,6-dimethoxypyrimidin-5-yl) thiocyanate
PubChem CID126553491
Molecular FormulaC7H7N3O2S
Molecular Weight197.22 g/mol
Exact Mass197.03
IUPAC Name(4,6-dimethoxypyrimidin-5-yl) thiocyanate
SMILESCOc1ncnc(OC)c1SC#N
InChIInChI=1S/C7H7N3O2S/c1-11-6-5(13-3-8)7(12-2)10-4-9-6/h4H,1-2H3
InChIKeyKWVKAMCHGVCDBG-UHFFFAOYSA-N
XLogP1.07
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (4,6-dimethoxypyrimidin-5-yl) thiocyanate?
The IUPAC name of (4,6-dimethoxypyrimidin-5-yl) thiocyanate (CID 126553491) is (4,6-dimethoxypyrimidin-5-yl) thiocyanate.
What is the SMILES notation for (4,6-dimethoxypyrimidin-5-yl) thiocyanate?
The canonical SMILES for (4,6-dimethoxypyrimidin-5-yl) thiocyanate is COc1ncnc(OC)c1SC#N.
What is the InChIKey of (4,6-dimethoxypyrimidin-5-yl) thiocyanate?
The InChIKey is KWVKAMCHGVCDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2S/c1-11-6-5(13-3-8)7(12-2)10-4-9-6/h4H,1-2H3.
What are the key properties of (4,6-dimethoxypyrimidin-5-yl) thiocyanate?
(4,6-dimethoxypyrimidin-5-yl) thiocyanate has a molecular weight of 197.22 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethoxypyrimidin-5-yl) thiocyanate is sourced from PubChem (CID 126553491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).