2-cyclooctyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione

C14H20N2S2 — CID 106481789

IUPAC2-cyclooctyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESS=c1nc(C2CCCCCCC2)[nH]c2c1CSC2
InChIInChI=1S/C14H20N2S2/c17-14-11-8-18-9-12(11)15-13(16-14)10-6-4-2-1-3-5-7-10/h10H,1-9H2,(H,15,16,17)
InChIKeyMZUDZJROTFYQAI-UHFFFAOYSA-N
MW280.46 g/mol
LogP4.71
Rot. Bonds1

About 2-cyclooctyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione

2-cyclooctyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481789) has the molecular formula C14H20N2S2 and a molecular weight of 280.46 g/mol. Its IUPAC name is 2-cyclooctyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-cyclooctyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481789
Molecular FormulaC14H20N2S2
Molecular Weight280.46 g/mol
Exact Mass280.11
IUPAC Name2-cyclooctyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESS=c1nc(C2CCCCCCC2)[nH]c2c1CSC2
InChIInChI=1S/C14H20N2S2/c17-14-11-8-18-9-12(11)15-13(16-14)10-6-4-2-1-3-5-7-10/h10H,1-9H2,(H,15,16,17)
InChIKeyMZUDZJROTFYQAI-UHFFFAOYSA-N
XLogP4.71
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3-difluorocyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 114217023
2-cyclopentyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481531
2-(4-methylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481537
2-(4-ethylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481541
2-(4,4-dimethylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481542
2-(3-methylbutyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481562
2-cycloheptyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481583
2-(4-propan-2-ylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481621
2-cyclohexyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481641
2-(3-methylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481649
2-(3-methylcyclopentyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481655
2-(4-tert-butylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481694

Frequently Asked Questions

What is the IUPAC name of 2-cyclooctyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-cyclooctyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481789) is 2-cyclooctyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-cyclooctyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-cyclooctyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is S=c1nc(C2CCCCCCC2)[nH]c2c1CSC2.
What is the InChIKey of 2-cyclooctyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is MZUDZJROTFYQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S2/c17-14-11-8-18-9-12(11)15-13(16-14)10-6-4-2-1-3-5-7-10/h10H,1-9H2,(H,15,16,17).
What are the key properties of 2-cyclooctyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-cyclooctyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 280.46 g/mol, XLogP of 4.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclooctyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).