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

C13H18N2OS2 — CID 106481577

IUPAC2-(1-methoxycyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCOC1(c2nc(=S)c3c([nH]2)CSC3)CCCCC1
InChIInChI=1S/C13H18N2OS2/c1-16-13(5-3-2-4-6-13)12-14-10-8-18-7-9(10)11(17)15-12/h2-8H2,1H3,(H,14,15,17)
InChIKeyDHZQZBNMMDQCMK-UHFFFAOYSA-N
MW282.43 g/mol
LogP3.69
Rot. Bonds2

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

2-(1-methoxycyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 106481577) has the molecular formula C13H18N2OS2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 2-(1-methoxycyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-methoxycyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID106481577
Molecular FormulaC13H18N2OS2
Molecular Weight282.43 g/mol
Exact Mass282.09
IUPAC Name2-(1-methoxycyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESCOC1(c2nc(=S)c3c([nH]2)CSC3)CCCCC1
InChIInChI=1S/C13H18N2OS2/c1-16-13(5-3-2-4-6-13)12-14-10-8-18-7-9(10)11(17)15-12/h2-8H2,1H3,(H,14,15,17)
InChIKeyDHZQZBNMMDQCMK-UHFFFAOYSA-N
XLogP3.69
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.69
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-methoxycyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-(1-methoxycyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 106481577) is 2-(1-methoxycyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(1-methoxycyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-(1-methoxycyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is COC1(c2nc(=S)c3c([nH]2)CSC3)CCCCC1.
What is the InChIKey of 2-(1-methoxycyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is DHZQZBNMMDQCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS2/c1-16-13(5-3-2-4-6-13)12-14-10-8-18-7-9(10)11(17)15-12/h2-8H2,1H3,(H,14,15,17).
What are the key properties of 2-(1-methoxycyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-(1-methoxycyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 282.43 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxycyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 106481577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).