2-(1-ethoxy-2,2-dimethylpropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione

C13H20N2OS2 — CID 106481637

IUPAC2-(1-ethoxy-2,2-dimethylpropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCCOC(c1nc(=S)c2c([nH]1)CSC2)C(C)(C)C
InChIInChI=1S/C13H20N2OS2/c1-5-16-10(13(2,3)4)11-14-9-7-18-6-8(9)12(17)15-11/h10H,5-7H2,1-4H3,(H,14,15,17)
InChIKeyJXRQOEXYMOEZQM-UHFFFAOYSA-N
MW284.45 g/mol
LogP4.01
Rot. Bonds3

About 2-(1-ethoxy-2,2-dimethylpropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione

2-(1-ethoxy-2,2-dimethylpropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481637) has the molecular formula C13H20N2OS2 and a molecular weight of 284.45 g/mol. Its IUPAC name is 2-(1-ethoxy-2,2-dimethylpropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-ethoxy-2,2-dimethylpropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481637
Molecular FormulaC13H20N2OS2
Molecular Weight284.45 g/mol
Exact Mass284.10
IUPAC Name2-(1-ethoxy-2,2-dimethylpropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCCOC(c1nc(=S)c2c([nH]1)CSC2)C(C)(C)C
InChIInChI=1S/C13H20N2OS2/c1-5-16-10(13(2,3)4)11-14-9-7-18-6-8(9)12(17)15-11/h10H,5-7H2,1-4H3,(H,14,15,17)
InChIKeyJXRQOEXYMOEZQM-UHFFFAOYSA-N
XLogP4.01
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1-ethoxy-2,2-dimethylpropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxy-2,2-dimethylpropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-(1-ethoxy-2,2-dimethylpropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481637) is 2-(1-ethoxy-2,2-dimethylpropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(1-ethoxy-2,2-dimethylpropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-(1-ethoxy-2,2-dimethylpropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is CCOC(c1nc(=S)c2c([nH]1)CSC2)C(C)(C)C.
What is the InChIKey of 2-(1-ethoxy-2,2-dimethylpropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is JXRQOEXYMOEZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS2/c1-5-16-10(13(2,3)4)11-14-9-7-18-6-8(9)12(17)15-11/h10H,5-7H2,1-4H3,(H,14,15,17).
What are the key properties of 2-(1-ethoxy-2,2-dimethylpropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-(1-ethoxy-2,2-dimethylpropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 284.45 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxy-2,2-dimethylpropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).