5-tert-butyl-6-naphthalen-1-yl-2-sulfanylidene-1H-pyrimidin-4-one

C18H18N2OS — CID 21484588

IUPAC5-tert-butyl-6-naphthalen-1-yl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC(C)(C)c1c(-c2cccc3ccccc23)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C18H18N2OS/c1-18(2,3)14-15(19-17(22)20-16(14)21)13-10-6-8-11-7-4-5-9-12(11)13/h4-10H,1-3H3,(H2,19,20,21,22)
InChIKeyQGBMRCINIVSOQZ-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.55
Rot. Bonds1

About 5-tert-butyl-6-naphthalen-1-yl-2-sulfanylidene-1H-pyrimidin-4-one

5-tert-butyl-6-naphthalen-1-yl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 21484588) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 5-tert-butyl-6-naphthalen-1-yl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-tert-butyl-6-naphthalen-1-yl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID21484588
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name5-tert-butyl-6-naphthalen-1-yl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC(C)(C)c1c(-c2cccc3ccccc23)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C18H18N2OS/c1-18(2,3)14-15(19-17(22)20-16(14)21)13-10-6-8-11-7-4-5-9-12(11)13/h4-10H,1-3H3,(H2,19,20,21,22)
InChIKeyQGBMRCINIVSOQZ-UHFFFAOYSA-N
XLogP4.55
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-tert-butyl-6-naphthalen-1-yl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-tert-butyl-6-naphthalen-1-yl-2-sulfanylidene-1H-pyrimidin-4-one (CID 21484588) is 5-tert-butyl-6-naphthalen-1-yl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-tert-butyl-6-naphthalen-1-yl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-tert-butyl-6-naphthalen-1-yl-2-sulfanylidene-1H-pyrimidin-4-one is CC(C)(C)c1c(-c2cccc3ccccc23)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-tert-butyl-6-naphthalen-1-yl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is QGBMRCINIVSOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-18(2,3)14-15(19-17(22)20-16(14)21)13-10-6-8-11-7-4-5-9-12(11)13/h4-10H,1-3H3,(H2,19,20,21,22).
What are the key properties of 5-tert-butyl-6-naphthalen-1-yl-2-sulfanylidene-1H-pyrimidin-4-one?
5-tert-butyl-6-naphthalen-1-yl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 310.42 g/mol, XLogP of 4.55, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-6-naphthalen-1-yl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 21484588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).