2,4-bis(methylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile

C7H7N3OS2 — CID 820637

IUPAC2,4-bis(methylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(SC)c(C#N)c(=O)[nH]1
InChIInChI=1S/C7H7N3OS2/c1-12-6-4(3-8)5(11)9-7(10-6)13-2/h1-2H3,(H,9,10,11)
InChIKeyVABZIQBBIOAIOS-UHFFFAOYSA-N
MW213.29 g/mol
LogP1.09
Rot. Bonds2

About 2,4-bis(methylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile

2,4-bis(methylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 820637) has the molecular formula C7H7N3OS2 and a molecular weight of 213.29 g/mol. Its IUPAC name is 2,4-bis(methylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-bis(methylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID820637
Molecular FormulaC7H7N3OS2
Molecular Weight213.29 g/mol
Exact Mass213.00
IUPAC Name2,4-bis(methylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(SC)c(C#N)c(=O)[nH]1
InChIInChI=1S/C7H7N3OS2/c1-12-6-4(3-8)5(11)9-7(10-6)13-2/h1-2H3,(H,9,10,11)
InChIKeyVABZIQBBIOAIOS-UHFFFAOYSA-N
XLogP1.09
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.29
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(methylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-bis(methylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 820637) is 2,4-bis(methylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-bis(methylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-bis(methylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(SC)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2,4-bis(methylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is VABZIQBBIOAIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3OS2/c1-12-6-4(3-8)5(11)9-7(10-6)13-2/h1-2H3,(H,9,10,11).
What are the key properties of 2,4-bis(methylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2,4-bis(methylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 213.29 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(methylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 820637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).