2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C6H5N3OS — CID 2727863

IUPAC2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(=O)[nH]1
InChIInChI=1S/C6H5N3OS/c1-11-6-8-3-4(2-7)5(10)9-6/h3H,1H3,(H,8,9,10)
InChIKeyXTLKENCFQIAAJK-UHFFFAOYSA-N
MW167.19 g/mol
LogP0.36
Rot. Bonds1

About 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 2727863) has the molecular formula C6H5N3OS and a molecular weight of 167.19 g/mol. Its IUPAC name is 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID2727863
Molecular FormulaC6H5N3OS
Molecular Weight167.19 g/mol
Exact Mass167.02
IUPAC Name2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(=O)[nH]1
InChIInChI=1S/C6H5N3OS/c1-11-6-8-3-4(2-7)5(10)9-6/h3H,1H3,(H,8,9,10)
InChIKeyXTLKENCFQIAAJK-UHFFFAOYSA-N
XLogP0.36
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 2727863) is 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1ncc(C#N)c(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is XTLKENCFQIAAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3OS/c1-11-6-8-3-4(2-7)5(10)9-6/h3H,1H3,(H,8,9,10).
What are the key properties of 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 167.19 g/mol, XLogP of 0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 2727863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).