2-ethyl-5-methyl-6-naphthalen-2-yl-1H-pyrimidine-4-thione

C17H16N2S — CID 106514830

IUPAC2-ethyl-5-methyl-6-naphthalen-2-yl-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)c(C)c(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C17H16N2S/c1-3-15-18-16(11(2)17(20)19-15)14-9-8-12-6-4-5-7-13(12)10-14/h4-10H,3H2,1-2H3,(H,18,19,20)
InChIKeyODJSVEDWLBMDDE-UHFFFAOYSA-N
MW280.40 g/mol
LogP4.83
Rot. Bonds2

About 2-ethyl-5-methyl-6-naphthalen-2-yl-1H-pyrimidine-4-thione

2-ethyl-5-methyl-6-naphthalen-2-yl-1H-pyrimidine-4-thione (PubChem CID 106514830) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 2-ethyl-5-methyl-6-naphthalen-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-ethyl-5-methyl-6-naphthalen-2-yl-1H-pyrimidine-4-thione
PubChem CID106514830
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name2-ethyl-5-methyl-6-naphthalen-2-yl-1H-pyrimidine-4-thione
SMILESCCc1nc(=S)c(C)c(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C17H16N2S/c1-3-15-18-16(11(2)17(20)19-15)14-9-8-12-6-4-5-7-13(12)10-14/h4-10H,3H2,1-2H3,(H,18,19,20)
InChIKeyODJSVEDWLBMDDE-UHFFFAOYSA-N
XLogP4.83
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 54.83
H-Bond Donors ≤ 51
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 2-ethyl-5-methyl-6-naphthalen-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-ethyl-5-methyl-6-naphthalen-2-yl-1H-pyrimidine-4-thione (CID 106514830) is 2-ethyl-5-methyl-6-naphthalen-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-ethyl-5-methyl-6-naphthalen-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-ethyl-5-methyl-6-naphthalen-2-yl-1H-pyrimidine-4-thione is CCc1nc(=S)c(C)c(-c2ccc3ccccc3c2)[nH]1.
What is the InChIKey of 2-ethyl-5-methyl-6-naphthalen-2-yl-1H-pyrimidine-4-thione?
The InChIKey is ODJSVEDWLBMDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c1-3-15-18-16(11(2)17(20)19-15)14-9-8-12-6-4-5-7-13(12)10-14/h4-10H,3H2,1-2H3,(H,18,19,20).
What are the key properties of 2-ethyl-5-methyl-6-naphthalen-2-yl-1H-pyrimidine-4-thione?
2-ethyl-5-methyl-6-naphthalen-2-yl-1H-pyrimidine-4-thione has a molecular weight of 280.40 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methyl-6-naphthalen-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106514830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).