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

C13H21N3O2S — CID 167998399

IUPAC1-(2-morpholin-4-ylethyl)-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one
SMILESO=C1NC(=S)C2CCCC2N1CCN1CCOCC1
InChIInChI=1S/C13H21N3O2S/c17-13-14-12(19)10-2-1-3-11(10)16(13)5-4-15-6-8-18-9-7-15/h10-11H,1-9H2,(H,14,17,19)
InChIKeyWPEKIQOEMSFSLV-UHFFFAOYSA-N
MW283.40 g/mol
LogP0.84
Rot. Bonds3

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

1-(2-morpholin-4-ylethyl)-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one (PubChem CID 167998399) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 1-(2-morpholin-4-ylethyl)-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(2-morpholin-4-ylethyl)-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one
PubChem CID167998399
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name1-(2-morpholin-4-ylethyl)-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one
SMILESO=C1NC(=S)C2CCCC2N1CCN1CCOCC1
InChIInChI=1S/C13H21N3O2S/c17-13-14-12(19)10-2-1-3-11(10)16(13)5-4-15-6-8-18-9-7-15/h10-11H,1-9H2,(H,14,17,19)
InChIKeyWPEKIQOEMSFSLV-UHFFFAOYSA-N
XLogP0.84
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.84
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 1-(2-morpholin-4-ylethyl)-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 1-(2-morpholin-4-ylethyl)-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one (CID 167998399) is 1-(2-morpholin-4-ylethyl)-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 1-(2-morpholin-4-ylethyl)-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 1-(2-morpholin-4-ylethyl)-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one is O=C1NC(=S)C2CCCC2N1CCN1CCOCC1.
What is the InChIKey of 1-(2-morpholin-4-ylethyl)-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one?
The InChIKey is WPEKIQOEMSFSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c17-13-14-12(19)10-2-1-3-11(10)16(13)5-4-15-6-8-18-9-7-15/h10-11H,1-9H2,(H,14,17,19).
What are the key properties of 1-(2-morpholin-4-ylethyl)-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one?
1-(2-morpholin-4-ylethyl)-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one has a molecular weight of 283.40 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ylethyl)-4-sulfanylidene-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 167998399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).