5-[(2-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one

C14H16N2O2S — CID 83950328

IUPAC5-[(2-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCc1[nH]c(=S)[nH]c(=O)c1Cc1ccccc1O
InChIInChI=1S/C14H16N2O2S/c1-2-5-11-10(13(18)16-14(19)15-11)8-9-6-3-4-7-12(9)17/h3-4,6-7,17H,2,5,8H2,1H3,(H2,15,16,18,19)
InChIKeyXZHWFGGQOIKDRZ-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.68
Rot. Bonds4

About 5-[(2-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one

5-[(2-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 83950328) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 5-[(2-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(2-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID83950328
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name5-[(2-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCc1[nH]c(=S)[nH]c(=O)c1Cc1ccccc1O
InChIInChI=1S/C14H16N2O2S/c1-2-5-11-10(13(18)16-14(19)15-11)8-9-6-3-4-7-12(9)17/h3-4,6-7,17H,2,5,8H2,1H3,(H2,15,16,18,19)
InChIKeyXZHWFGGQOIKDRZ-UHFFFAOYSA-N
XLogP2.68
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 5-[(2-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(2-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 83950328) is 5-[(2-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(2-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(2-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one is CCCc1[nH]c(=S)[nH]c(=O)c1Cc1ccccc1O.
What is the InChIKey of 5-[(2-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is XZHWFGGQOIKDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-2-5-11-10(13(18)16-14(19)15-11)8-9-6-3-4-7-12(9)17/h3-4,6-7,17H,2,5,8H2,1H3,(H2,15,16,18,19).
What are the key properties of 5-[(2-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(2-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 276.36 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxyphenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 83950328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).