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

C9H12N2OS2 — CID 106481697

IUPAC2-(ethoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCCOCc1nc(=S)c2c([nH]1)CSC2
InChIInChI=1S/C9H12N2OS2/c1-2-12-3-8-10-7-5-14-4-6(7)9(13)11-8/h2-5H2,1H3,(H,10,11,13)
InChIKeyHMFOEKIUVJTUMM-UHFFFAOYSA-N
MW228.34 g/mol
LogP2.42
Rot. Bonds3

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

2-(ethoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481697) has the molecular formula C9H12N2OS2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 2-(ethoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(ethoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481697
Molecular FormulaC9H12N2OS2
Molecular Weight228.34 g/mol
Exact Mass228.04
IUPAC Name2-(ethoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCCOCc1nc(=S)c2c([nH]1)CSC2
InChIInChI=1S/C9H12N2OS2/c1-2-12-3-8-10-7-5-14-4-6(7)9(13)11-8/h2-5H2,1H3,(H,10,11,13)
InChIKeyHMFOEKIUVJTUMM-UHFFFAOYSA-N
XLogP2.42
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 52.42
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 2-(ethoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-(ethoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481697) is 2-(ethoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(ethoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-(ethoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is CCOCc1nc(=S)c2c([nH]1)CSC2.
What is the InChIKey of 2-(ethoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is HMFOEKIUVJTUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS2/c1-2-12-3-8-10-7-5-14-4-6(7)9(13)11-8/h2-5H2,1H3,(H,10,11,13).
What are the key properties of 2-(ethoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-(ethoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 228.34 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).