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

C7H7N3OS — CID 658007

IUPAC2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCSc1ncc(C#N)c(=O)[nH]1
InChIInChI=1S/C7H7N3OS/c1-2-12-7-9-4-5(3-8)6(11)10-7/h4H,2H2,1H3,(H,9,10,11)
InChIKeyOVSLGXCPZPYTLR-UHFFFAOYSA-N
MW181.22 g/mol
LogP0.75
Rot. Bonds2

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

2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 658007) has the molecular formula C7H7N3OS and a molecular weight of 181.22 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID658007
Molecular FormulaC7H7N3OS
Molecular Weight181.22 g/mol
Exact Mass181.03
IUPAC Name2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCSc1ncc(C#N)c(=O)[nH]1
InChIInChI=1S/C7H7N3OS/c1-2-12-7-9-4-5(3-8)6(11)10-7/h4H,2H2,1H3,(H,9,10,11)
InChIKeyOVSLGXCPZPYTLR-UHFFFAOYSA-N
XLogP0.75
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 658007) is 2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CCSc1ncc(C#N)c(=O)[nH]1.
What is the InChIKey of 2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is OVSLGXCPZPYTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3OS/c1-2-12-7-9-4-5(3-8)6(11)10-7/h4H,2H2,1H3,(H,9,10,11).
What are the key properties of 2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 181.22 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 658007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).