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

C6H6N4OS — CID 135837425

IUPAC(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate
SMILESCc1nc(N)c(SC#N)c(=O)[nH]1
InChIInChI=1S/C6H6N4OS/c1-3-9-5(8)4(12-2-7)6(11)10-3/h1H3,(H3,8,9,10,11)
InChIKeyPICZLXMTFOJPOR-UHFFFAOYSA-N
MW182.21 g/mol
LogP0.23
Rot. Bonds1

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

(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate (PubChem CID 135837425) has the molecular formula C6H6N4OS and a molecular weight of 182.21 g/mol. Its IUPAC name is (4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate.

Molecular Properties

Compound Name(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate
PubChem CID135837425
Molecular FormulaC6H6N4OS
Molecular Weight182.21 g/mol
Exact Mass182.03
IUPAC Name(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate
SMILESCc1nc(N)c(SC#N)c(=O)[nH]1
InChIInChI=1S/C6H6N4OS/c1-3-9-5(8)4(12-2-7)6(11)10-3/h1H3,(H3,8,9,10,11)
InChIKeyPICZLXMTFOJPOR-UHFFFAOYSA-N
XLogP0.23
TPSA95.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.21
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate?
The IUPAC name of (4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate (CID 135837425) is (4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate.
What is the SMILES notation for (4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate?
The canonical SMILES for (4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate is Cc1nc(N)c(SC#N)c(=O)[nH]1.
What is the InChIKey of (4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate?
The InChIKey is PICZLXMTFOJPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4OS/c1-3-9-5(8)4(12-2-7)6(11)10-3/h1H3,(H3,8,9,10,11).
What are the key properties of (4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate?
(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate has a molecular weight of 182.21 g/mol, XLogP of 0.23, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl) thiocyanate is sourced from PubChem (CID 135837425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).