(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate

C6H6N4OS2 — CID 135837424

IUPAC(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate
SMILESCSc1nc(N)c(SC#N)c(=O)[nH]1
InChIInChI=1S/C6H6N4OS2/c1-12-6-9-4(8)3(13-2-7)5(11)10-6/h1H3,(H3,8,9,10,11)
InChIKeyOAIOGQWVNMQILV-UHFFFAOYSA-N
MW214.27 g/mol
LogP0.65
Rot. Bonds2

About (4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate

(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate (PubChem CID 135837424) has the molecular formula C6H6N4OS2 and a molecular weight of 214.27 g/mol. Its IUPAC name is (4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate.

Molecular Properties

Compound Name(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate
PubChem CID135837424
Molecular FormulaC6H6N4OS2
Molecular Weight214.27 g/mol
Exact Mass214.00
IUPAC Name(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate
SMILESCSc1nc(N)c(SC#N)c(=O)[nH]1
InChIInChI=1S/C6H6N4OS2/c1-12-6-9-4(8)3(13-2-7)5(11)10-6/h1H3,(H3,8,9,10,11)
InChIKeyOAIOGQWVNMQILV-UHFFFAOYSA-N
XLogP0.65
TPSA95.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 50.65
H-Bond Donors ≤ 52
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-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate?
The IUPAC name of (4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate (CID 135837424) is (4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate.
What is the SMILES notation for (4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate?
The canonical SMILES for (4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate is CSc1nc(N)c(SC#N)c(=O)[nH]1.
What is the InChIKey of (4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate?
The InChIKey is OAIOGQWVNMQILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4OS2/c1-12-6-9-4(8)3(13-2-7)5(11)10-6/h1H3,(H3,8,9,10,11).
What are the key properties of (4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate?
(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate has a molecular weight of 214.27 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate is sourced from PubChem (CID 135837424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).