2-(1,4-oxathian-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

C11H14N2OS2 — CID 106477539

IUPAC2-(1,4-oxathian-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESS=c1nc(C2CSCCO2)[nH]c2c1CCC2
InChIInChI=1S/C11H14N2OS2/c15-11-7-2-1-3-8(7)12-10(13-11)9-6-16-5-4-14-9/h9H,1-6H2,(H,12,13,15)
InChIKeyLFDQDJJLPIRIQJ-UHFFFAOYSA-N
MW254.38 g/mol
LogP2.43
Rot. Bonds1

About 2-(1,4-oxathian-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

2-(1,4-oxathian-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (PubChem CID 106477539) has the molecular formula C11H14N2OS2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 2-(1,4-oxathian-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1,4-oxathian-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
PubChem CID106477539
Molecular FormulaC11H14N2OS2
Molecular Weight254.38 g/mol
Exact Mass254.05
IUPAC Name2-(1,4-oxathian-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESS=c1nc(C2CSCCO2)[nH]c2c1CCC2
InChIInChI=1S/C11H14N2OS2/c15-11-7-2-1-3-8(7)12-10(13-11)9-6-16-5-4-14-9/h9H,1-6H2,(H,12,13,15)
InChIKeyLFDQDJJLPIRIQJ-UHFFFAOYSA-N
XLogP2.43
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-6-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione
CID 106477031
2-(1-Ethoxyethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477415
2-(1-Ethoxypropyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477427
2-(1-Methoxyethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477493
2-(1-Methoxypropyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477501
6-methyl-2-(1,4-oxathian-2-yl)-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106478040
6-ethyl-5-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione
CID 106478290
2-(1,4-Oxathian-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478788
5-bromo-2-(1,4-oxathian-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479448
2-(1-ethoxypropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481632
2-(1-methoxybutyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481635
2-(1,4-oxathian-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481749

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-oxathian-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The IUPAC name of 2-(1,4-oxathian-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (CID 106477539) is 2-(1,4-oxathian-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(1,4-oxathian-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(1,4-oxathian-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is S=c1nc(C2CSCCO2)[nH]c2c1CCC2.
What is the InChIKey of 2-(1,4-oxathian-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The InChIKey is LFDQDJJLPIRIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS2/c15-11-7-2-1-3-8(7)12-10(13-11)9-6-16-5-4-14-9/h9H,1-6H2,(H,12,13,15).
What are the key properties of 2-(1,4-oxathian-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
2-(1,4-oxathian-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione has a molecular weight of 254.38 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-oxathian-2-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is sourced from PubChem (CID 106477539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).