4-methylsulfonyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2-thione

C8H10N2O2S2 — CID 83856400

IUPAC4-methylsulfonyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2-thione
SMILESCS(=O)(=O)c1nc(=S)[nH]c2c1CCC2
InChIInChI=1S/C8H10N2O2S2/c1-14(11,12)7-5-3-2-4-6(5)9-8(13)10-7/h2-4H2,1H3,(H,9,10,13)
InChIKeyGCADUSSUJIJYLI-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.03
Rot. Bonds1

About 4-methylsulfonyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2-thione

4-methylsulfonyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2-thione (PubChem CID 83856400) has the molecular formula C8H10N2O2S2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-methylsulfonyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-methylsulfonyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2-thione
PubChem CID83856400
Molecular FormulaC8H10N2O2S2
Molecular Weight230.31 g/mol
Exact Mass230.02
IUPAC Name4-methylsulfonyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2-thione
SMILESCS(=O)(=O)c1nc(=S)[nH]c2c1CCC2
InChIInChI=1S/C8H10N2O2S2/c1-14(11,12)7-5-3-2-4-6(5)9-8(13)10-7/h2-4H2,1H3,(H,9,10,13)
InChIKeyGCADUSSUJIJYLI-UHFFFAOYSA-N
XLogP1.03
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2-thione?
The IUPAC name of 4-methylsulfonyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2-thione (CID 83856400) is 4-methylsulfonyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2-thione.
What is the SMILES notation for 4-methylsulfonyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2-thione?
The canonical SMILES for 4-methylsulfonyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2-thione is CS(=O)(=O)c1nc(=S)[nH]c2c1CCC2.
What is the InChIKey of 4-methylsulfonyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2-thione?
The InChIKey is GCADUSSUJIJYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S2/c1-14(11,12)7-5-3-2-4-6(5)9-8(13)10-7/h2-4H2,1H3,(H,9,10,13).
What are the key properties of 4-methylsulfonyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2-thione?
4-methylsulfonyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2-thione has a molecular weight of 230.31 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2-thione is sourced from PubChem (CID 83856400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).