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

C11H14N2OS2 — CID 106481671

IUPAC2-(1-methoxycyclobutyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCOC1(c2nc(=S)c3c([nH]2)CSC3)CCC1
InChIInChI=1S/C11H14N2OS2/c1-14-11(3-2-4-11)10-12-8-6-16-5-7(8)9(15)13-10/h2-6H2,1H3,(H,12,13,15)
InChIKeyDUJOKIGNJSQWHV-UHFFFAOYSA-N
MW254.38 g/mol
LogP2.91
Rot. Bonds2

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

2-(1-methoxycyclobutyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481671) has the molecular formula C11H14N2OS2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 2-(1-methoxycyclobutyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-methoxycyclobutyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481671
Molecular FormulaC11H14N2OS2
Molecular Weight254.38 g/mol
Exact Mass254.05
IUPAC Name2-(1-methoxycyclobutyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCOC1(c2nc(=S)c3c([nH]2)CSC3)CCC1
InChIInChI=1S/C11H14N2OS2/c1-14-11(3-2-4-11)10-12-8-6-16-5-7(8)9(15)13-10/h2-6H2,1H3,(H,12,13,15)
InChIKeyDUJOKIGNJSQWHV-UHFFFAOYSA-N
XLogP2.91
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 52.91
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-(1-methoxycyclobutyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-(1-methoxycyclobutyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481671) is 2-(1-methoxycyclobutyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(1-methoxycyclobutyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-(1-methoxycyclobutyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is COC1(c2nc(=S)c3c([nH]2)CSC3)CCC1.
What is the InChIKey of 2-(1-methoxycyclobutyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is DUJOKIGNJSQWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS2/c1-14-11(3-2-4-11)10-12-8-6-16-5-7(8)9(15)13-10/h2-6H2,1H3,(H,12,13,15).
What are the key properties of 2-(1-methoxycyclobutyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-(1-methoxycyclobutyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 254.38 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxycyclobutyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).