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

C7H8N2OS — CID 687726

IUPAC2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CCC2
InChIInChI=1S/C7H8N2OS/c10-6-4-2-1-3-5(4)8-7(11)9-6/h1-3H2,(H2,8,9,10,11)
InChIKeyBKZNWILEYOKDSL-UHFFFAOYSA-N
MW168.22 g/mol
LogP0.92
Rot. Bonds

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

2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 687726) has the molecular formula C7H8N2OS and a molecular weight of 168.22 g/mol. Its IUPAC name is 2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID687726
Molecular FormulaC7H8N2OS
Molecular Weight168.22 g/mol
Exact Mass168.04
IUPAC Name2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CCC2
InChIInChI=1S/C7H8N2OS/c10-6-4-2-1-3-5(4)8-7(11)9-6/h1-3H2,(H2,8,9,10,11)
InChIKeyBKZNWILEYOKDSL-UHFFFAOYSA-N
XLogP0.92
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 50.92
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 2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 687726) is 2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is O=c1[nH]c(=S)[nH]c2c1CCC2.
What is the InChIKey of 2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is BKZNWILEYOKDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2OS/c10-6-4-2-1-3-5(4)8-7(11)9-6/h1-3H2,(H2,8,9,10,11).
What are the key properties of 2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 168.22 g/mol, XLogP of 0.92, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 687726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).