2-(4-methoxyoxan-4-yl)-1H-pyrimidine-6-thione

C10H14N2O2S — CID 106476371

IUPAC2-(4-methoxyoxan-4-yl)-1H-pyrimidine-6-thione
SMILESCOC1(c2nccc(=S)[nH]2)CCOCC1
InChIInChI=1S/C10H14N2O2S/c1-13-10(3-6-14-7-4-10)9-11-5-2-8(15)12-9/h2,5H,3-4,6-7H2,1H3,(H,11,12,15)
InChIKeyGNGBAOUDCHZSHB-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.79
Rot. Bonds2

About 2-(4-methoxyoxan-4-yl)-1H-pyrimidine-6-thione

2-(4-methoxyoxan-4-yl)-1H-pyrimidine-6-thione (PubChem CID 106476371) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-(4-methoxyoxan-4-yl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(4-methoxyoxan-4-yl)-1H-pyrimidine-6-thione
PubChem CID106476371
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name2-(4-methoxyoxan-4-yl)-1H-pyrimidine-6-thione
SMILESCOC1(c2nccc(=S)[nH]2)CCOCC1
InChIInChI=1S/C10H14N2O2S/c1-13-10(3-6-14-7-4-10)9-11-5-2-8(15)12-9/h2,5H,3-4,6-7H2,1H3,(H,11,12,15)
InChIKeyGNGBAOUDCHZSHB-UHFFFAOYSA-N
XLogP1.79
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.79
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-(4-methoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475618
2-(4-ethoxyoxan-4-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475720
2-(2-methyloxan-2-yl)-1H-pyrimidine-6-thione
CID 106476347
2-(2-ethoxybutan-2-yl)-1H-pyrimidine-6-thione
CID 106476356
2-(3-methoxypentan-3-yl)-1H-pyrimidine-6-thione
CID 106476357
2-(3-ethoxypentan-3-yl)-1H-pyrimidine-6-thione
CID 106476448
2-(2-ethoxypropan-2-yl)-1H-pyrimidine-6-thione
CID 106476454
2-(2-methoxybutan-2-yl)-1H-pyrimidine-6-thione
CID 106476455
2-(oxan-4-yl)-1H-pyrimidine-6-thione
CID 106476473
2-(4-ethoxyoxan-4-yl)-1H-pyrimidine-6-thione
CID 106476490
2-(1-ethoxycyclopentyl)-1H-pyrimidine-6-thione
CID 106476493
2-(1-ethoxycyclohexyl)-1H-pyrimidine-6-thione
CID 106476496

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyoxan-4-yl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(4-methoxyoxan-4-yl)-1H-pyrimidine-6-thione (CID 106476371) is 2-(4-methoxyoxan-4-yl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(4-methoxyoxan-4-yl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(4-methoxyoxan-4-yl)-1H-pyrimidine-6-thione is COC1(c2nccc(=S)[nH]2)CCOCC1.
What is the InChIKey of 2-(4-methoxyoxan-4-yl)-1H-pyrimidine-6-thione?
The InChIKey is GNGBAOUDCHZSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-13-10(3-6-14-7-4-10)9-11-5-2-8(15)12-9/h2,5H,3-4,6-7H2,1H3,(H,11,12,15).
What are the key properties of 2-(4-methoxyoxan-4-yl)-1H-pyrimidine-6-thione?
2-(4-methoxyoxan-4-yl)-1H-pyrimidine-6-thione has a molecular weight of 226.30 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyoxan-4-yl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).