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

C12H18N2OS2 — CID 106481579

IUPAC2-(2-ethoxybutan-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCCOC(C)(CC)c1nc(=S)c2c([nH]1)CSC2
InChIInChI=1S/C12H18N2OS2/c1-4-12(3,15-5-2)11-13-9-7-17-6-8(9)10(16)14-11/h4-7H2,1-3H3,(H,13,14,16)
InChIKeyUPEDYAJMVDDGKO-UHFFFAOYSA-N
MW270.42 g/mol
LogP3.55
Rot. Bonds4

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

2-(2-ethoxybutan-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481579) has the molecular formula C12H18N2OS2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 2-(2-ethoxybutan-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2-ethoxybutan-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481579
Molecular FormulaC12H18N2OS2
Molecular Weight270.42 g/mol
Exact Mass270.09
IUPAC Name2-(2-ethoxybutan-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCCOC(C)(CC)c1nc(=S)c2c([nH]1)CSC2
InChIInChI=1S/C12H18N2OS2/c1-4-12(3,15-5-2)11-13-9-7-17-6-8(9)10(16)14-11/h4-7H2,1-3H3,(H,13,14,16)
InChIKeyUPEDYAJMVDDGKO-UHFFFAOYSA-N
XLogP3.55
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 53.55
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

2-(2-ethoxybutan-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476628
5,6-dimethyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione
CID 106476779
2-(1-methoxycyclopentyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481551
2-(propoxymethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481563
2-(4-methoxyoxan-4-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481593
2-[cyclopropyl(methoxy)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481595
2-(1-ethoxyethyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481622
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-ethoxy-2,2-dimethylpropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481637
2-(1-methoxycyclobutyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481671
2-(2-ethoxypropan-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481675

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxybutan-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-(2-ethoxybutan-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481579) is 2-(2-ethoxybutan-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(2-ethoxybutan-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-(2-ethoxybutan-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is CCOC(C)(CC)c1nc(=S)c2c([nH]1)CSC2.
What is the InChIKey of 2-(2-ethoxybutan-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is UPEDYAJMVDDGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS2/c1-4-12(3,15-5-2)11-13-9-7-17-6-8(9)10(16)14-11/h4-7H2,1-3H3,(H,13,14,16).
What are the key properties of 2-(2-ethoxybutan-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-(2-ethoxybutan-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 270.42 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxybutan-2-yl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).