2-methylsulfanyl-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile

C10H10N4OS2 — CID 168708705

IUPAC2-methylsulfanyl-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(N2CC(S)CC2=O)n1
InChIInChI=1S/C10H10N4OS2/c1-17-10-12-4-6(3-11)9(13-10)14-5-7(16)2-8(14)15/h4,7,16H,2,5H2,1H3
InChIKeyQUDILMUQNLAQHE-UHFFFAOYSA-N
MW266.35 g/mol
LogP1.11
Rot. Bonds2

About 2-methylsulfanyl-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile

2-methylsulfanyl-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile (PubChem CID 168708705) has the molecular formula C10H10N4OS2 and a molecular weight of 266.35 g/mol. Its IUPAC name is 2-methylsulfanyl-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile
PubChem CID168708705
Molecular FormulaC10H10N4OS2
Molecular Weight266.35 g/mol
Exact Mass266.03
IUPAC Name2-methylsulfanyl-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(N2CC(S)CC2=O)n1
InChIInChI=1S/C10H10N4OS2/c1-17-10-12-4-6(3-11)9(13-10)14-5-7(16)2-8(14)15/h4,7,16H,2,5H2,1H3
InChIKeyQUDILMUQNLAQHE-UHFFFAOYSA-N
XLogP1.11
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile
CID 168710214
5-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,2-oxazole-4-carbonitrile
CID 168710285
[1-(5-cyano-2-methylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676055
2-methylsulfanyl-4-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 166602573
4-(4-cyclopentylpiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 171335261
2-chloro-4-(4-ethenyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carbonitrile
CID 168686133
5-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyridine-2-carbonitrile
CID 168710005
3-chloro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzonitrile
CID 168709631
4-(4-benzyl-3-oxopiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 154583266
4-[3-(5-methylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
CID 171702089
1-(4-methylphenyl)-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrazole-4-carbonitrile
CID 168708856
1-[1-(5-cyano-2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]-1,3,3-trimethylurea
CID 166603407

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-methylsulfanyl-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile (CID 168708705) is 2-methylsulfanyl-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile is CSc1ncc(C#N)c(N2CC(S)CC2=O)n1.
What is the InChIKey of 2-methylsulfanyl-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile?
The InChIKey is QUDILMUQNLAQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4OS2/c1-17-10-12-4-6(3-11)9(13-10)14-5-7(16)2-8(14)15/h4,7,16H,2,5H2,1H3.
What are the key properties of 2-methylsulfanyl-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile?
2-methylsulfanyl-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile has a molecular weight of 266.35 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 168708705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).