1-(4-chlorophenyl)-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one

C13H13ClN2OS — CID 50878255

IUPAC1-(4-chlorophenyl)-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one
SMILESO=C1NC(=S)C2CCCC2N1c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2OS/c14-8-4-6-9(7-5-8)16-11-3-1-2-10(11)12(18)15-13(16)17/h4-7,10-11H,1-3H2,(H,15,17,18)
InChIKeyOGORLLAMIGKEER-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.37
Rot. Bonds1

About 1-(4-chlorophenyl)-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one

1-(4-chlorophenyl)-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one (PubChem CID 50878255) has the molecular formula C13H13ClN2OS and a molecular weight of 280.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one
PubChem CID50878255
Molecular FormulaC13H13ClN2OS
Molecular Weight280.78 g/mol
Exact Mass280.04
IUPAC Name1-(4-chlorophenyl)-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one
SMILESO=C1NC(=S)C2CCCC2N1c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2OS/c14-8-4-6-9(7-5-8)16-11-3-1-2-10(11)12(18)15-13(16)17/h4-7,10-11H,1-3H2,(H,15,17,18)
InChIKeyOGORLLAMIGKEER-UHFFFAOYSA-N
XLogP3.37
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.37
H-Bond Donors ≤ 51
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 1-(4-chlorophenyl)-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 1-(4-chlorophenyl)-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one (CID 50878255) is 1-(4-chlorophenyl)-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 1-(4-chlorophenyl)-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 1-(4-chlorophenyl)-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one is O=C1NC(=S)C2CCCC2N1c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one?
The InChIKey is OGORLLAMIGKEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2OS/c14-8-4-6-9(7-5-8)16-11-3-1-2-10(11)12(18)15-13(16)17/h4-7,10-11H,1-3H2,(H,15,17,18).
What are the key properties of 1-(4-chlorophenyl)-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one?
1-(4-chlorophenyl)-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one has a molecular weight of 280.78 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 50878255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).