6-hydroxy-1-(3-phenoxypropyl)-2-sulfanylidenepyrimidin-4-one

C13H14N2O3S — CID 91542760

IUPAC6-hydroxy-1-(3-phenoxypropyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1cc(O)n(CCCOc2ccccc2)c(=S)[nH]1
InChIInChI=1S/C13H14N2O3S/c16-11-9-12(17)15(13(19)14-11)7-4-8-18-10-5-2-1-3-6-10/h1-3,5-6,9,17H,4,7-8H2,(H,14,16,19)
InChIKeyLORWLORGKBBMQB-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.08
Rot. Bonds5

About 6-hydroxy-1-(3-phenoxypropyl)-2-sulfanylidenepyrimidin-4-one

6-hydroxy-1-(3-phenoxypropyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 91542760) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 6-hydroxy-1-(3-phenoxypropyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-1-(3-phenoxypropyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID91542760
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name6-hydroxy-1-(3-phenoxypropyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1cc(O)n(CCCOc2ccccc2)c(=S)[nH]1
InChIInChI=1S/C13H14N2O3S/c16-11-9-12(17)15(13(19)14-11)7-4-8-18-10-5-2-1-3-6-10/h1-3,5-6,9,17H,4,7-8H2,(H,14,16,19)
InChIKeyLORWLORGKBBMQB-UHFFFAOYSA-N
XLogP2.08
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(3-phenoxypropyl)-1H-benzimidazol-2-one
CID 649414
1-(2-phenoxyethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718301
1-methyl-3-(3-phenoxypropyl)benzimidazol-2-one
CID 115576428
4-(3-phenoxypropyl)-1H-1,2,4-triazole-5-thione
CID 62380786
1-(3-phenoxypropyl)piperazine-2,5-dione
CID 64873257
1-(3-phenoxypropyl)pyrrole-2-carboxylic acid
CID 62381154
3-(3-phenoxypropyl)-1,3-thiazol-2-one
CID 115646841
3-(3-methoxypropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 2081075
hydroxy-oxo-(3-phenoxypropoxy)-sulfanylidene-λ6-sulfane
CID 54414748
2-chloro-10-(3-phenoxypropyl)acridin-9-one
CID 139792441
2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione
CID 63266445
2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 66023368

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-(3-phenoxypropyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-1-(3-phenoxypropyl)-2-sulfanylidenepyrimidin-4-one (CID 91542760) is 6-hydroxy-1-(3-phenoxypropyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-1-(3-phenoxypropyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-1-(3-phenoxypropyl)-2-sulfanylidenepyrimidin-4-one is O=c1cc(O)n(CCCOc2ccccc2)c(=S)[nH]1.
What is the InChIKey of 6-hydroxy-1-(3-phenoxypropyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is LORWLORGKBBMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c16-11-9-12(17)15(13(19)14-11)7-4-8-18-10-5-2-1-3-6-10/h1-3,5-6,9,17H,4,7-8H2,(H,14,16,19).
What are the key properties of 6-hydroxy-1-(3-phenoxypropyl)-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-1-(3-phenoxypropyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 278.33 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-(3-phenoxypropyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 91542760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).