2-ethylsulfanyl-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C8H9N3OS2 — CID 11521462

IUPAC2-ethylsulfanyl-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCSc1nc(SC)c(C#N)c(=O)[nH]1
InChIInChI=1S/C8H9N3OS2/c1-3-14-8-10-6(12)5(4-9)7(11-8)13-2/h3H2,1-2H3,(H,10,11,12)
InChIKeyKVYDAPNLZFJITI-UHFFFAOYSA-N
MW227.31 g/mol
LogP1.48
Rot. Bonds3

About 2-ethylsulfanyl-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

2-ethylsulfanyl-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 11521462) has the molecular formula C8H9N3OS2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-ethylsulfanyl-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-ethylsulfanyl-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID11521462
Molecular FormulaC8H9N3OS2
Molecular Weight227.31 g/mol
Exact Mass227.02
IUPAC Name2-ethylsulfanyl-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCSc1nc(SC)c(C#N)c(=O)[nH]1
InChIInChI=1S/C8H9N3OS2/c1-3-14-8-10-6(12)5(4-9)7(11-8)13-2/h3H2,1-2H3,(H,10,11,12)
InChIKeyKVYDAPNLZFJITI-UHFFFAOYSA-N
XLogP1.48
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-ethylsulfanyl-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 11521462) is 2-ethylsulfanyl-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-ethylsulfanyl-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-ethylsulfanyl-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CCSc1nc(SC)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-ethylsulfanyl-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is KVYDAPNLZFJITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3OS2/c1-3-14-8-10-6(12)5(4-9)7(11-8)13-2/h3H2,1-2H3,(H,10,11,12).
What are the key properties of 2-ethylsulfanyl-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
2-ethylsulfanyl-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 227.31 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 11521462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).