5-ethyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one

C17H16N2OS — CID 1276176

IUPAC5-ethyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCc1c(Cc2cccc3ccccc23)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C17H16N2OS/c1-2-13-15(18-17(21)19-16(13)20)10-12-8-5-7-11-6-3-4-9-14(11)12/h3-9H,2,10H2,1H3,(H2,18,19,20,21)
InChIKeySPBDYCMUSARRBT-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.74
Rot. Bonds3

About 5-ethyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one

5-ethyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 1276176) has the molecular formula C17H16N2OS and a molecular weight of 296.39 g/mol. Its IUPAC name is 5-ethyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-ethyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID1276176
Molecular FormulaC17H16N2OS
Molecular Weight296.39 g/mol
Exact Mass296.10
IUPAC Name5-ethyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCc1c(Cc2cccc3ccccc23)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C17H16N2OS/c1-2-13-15(18-17(21)19-16(13)20)10-12-8-5-7-11-6-3-4-9-14(11)12/h3-9H,2,10H2,1H3,(H2,18,19,20,21)
InChIKeySPBDYCMUSARRBT-UHFFFAOYSA-N
XLogP3.74
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.74
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-ethyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-ethyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 1276176) is 5-ethyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-ethyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-ethyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one is CCc1c(Cc2cccc3ccccc23)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-ethyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is SPBDYCMUSARRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-2-13-15(18-17(21)19-16(13)20)10-12-8-5-7-11-6-3-4-9-14(11)12/h3-9H,2,10H2,1H3,(H2,18,19,20,21).
What are the key properties of 5-ethyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
5-ethyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 296.39 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 1276176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).