5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-methylphenyl)-2-sulfanylidene-1H-pyrimidin-4-one

C22H18N2O2S — CID 42617961

IUPAC5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-methylphenyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1ccc(-c2[nH]c(=S)[nH]c(=O)c2Cc2c(O)ccc3ccccc23)cc1
InChIInChI=1S/C22H18N2O2S/c1-13-6-8-15(9-7-13)20-18(21(26)24-22(27)23-20)12-17-16-5-3-2-4-14(16)10-11-19(17)25/h2-11,25H,12H2,1H3,(H2,23,24,26,27)
InChIKeyRBNXRHALCIDNNY-UHFFFAOYSA-N
MW374.47 g/mol
LogP4.86
Rot. Bonds3

About 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-methylphenyl)-2-sulfanylidene-1H-pyrimidin-4-one

5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-methylphenyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 42617961) has the molecular formula C22H18N2O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-methylphenyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-methylphenyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID42617961
Molecular FormulaC22H18N2O2S
Molecular Weight374.47 g/mol
Exact Mass374.11
IUPAC Name5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-methylphenyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1ccc(-c2[nH]c(=S)[nH]c(=O)c2Cc2c(O)ccc3ccccc23)cc1
InChIInChI=1S/C22H18N2O2S/c1-13-6-8-15(9-7-13)20-18(21(26)24-22(27)23-20)12-17-16-5-3-2-4-14(16)10-11-19(17)25/h2-11,25H,12H2,1H3,(H2,23,24,26,27)
InChIKeyRBNXRHALCIDNNY-UHFFFAOYSA-N
XLogP4.86
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.86
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-hydroxynaphthalen-1-yl)methyl]-6-(4-methylphenyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-methylphenyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 42617961) is 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-methylphenyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-methylphenyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-methylphenyl)-2-sulfanylidene-1H-pyrimidin-4-one is Cc1ccc(-c2[nH]c(=S)[nH]c(=O)c2Cc2c(O)ccc3ccccc23)cc1.
What is the InChIKey of 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-methylphenyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is RBNXRHALCIDNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S/c1-13-6-8-15(9-7-13)20-18(21(26)24-22(27)23-20)12-17-16-5-3-2-4-14(16)10-11-19(17)25/h2-11,25H,12H2,1H3,(H2,23,24,26,27).
What are the key properties of 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-methylphenyl)-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-methylphenyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 374.47 g/mol, XLogP of 4.86, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-methylphenyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 42617961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).