5-methyl-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C8H10N2OS — CID 66618167

IUPAC5-methyl-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCC1CCc2[nH]c(=S)[nH]c(=O)c21
InChIInChI=1S/C8H10N2OS/c1-4-2-3-5-6(4)7(11)10-8(12)9-5/h4H,2-3H2,1H3,(H2,9,10,11,12)
InChIKeyXVMYBQOYUUZGTA-UHFFFAOYSA-N
MW182.25 g/mol
LogP1.48
Rot. Bonds

About 5-methyl-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

5-methyl-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 66618167) has the molecular formula C8H10N2OS and a molecular weight of 182.25 g/mol. Its IUPAC name is 5-methyl-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name5-methyl-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID66618167
Molecular FormulaC8H10N2OS
Molecular Weight182.25 g/mol
Exact Mass182.05
IUPAC Name5-methyl-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCC1CCc2[nH]c(=S)[nH]c(=O)c21
InChIInChI=1S/C8H10N2OS/c1-4-2-3-5-6(4)7(11)10-8(12)9-5/h4H,2-3H2,1H3,(H2,9,10,11,12)
InChIKeyXVMYBQOYUUZGTA-UHFFFAOYSA-N
XLogP1.48
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-methyl-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 5-methyl-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 66618167) is 5-methyl-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 5-methyl-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 5-methyl-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is CC1CCc2[nH]c(=S)[nH]c(=O)c21.
What is the InChIKey of 5-methyl-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is XVMYBQOYUUZGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS/c1-4-2-3-5-6(4)7(11)10-8(12)9-5/h4H,2-3H2,1H3,(H2,9,10,11,12).
What are the key properties of 5-methyl-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
5-methyl-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 182.25 g/mol, XLogP of 1.48, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 66618167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).