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

C17H16N2S — CID 106476936

IUPAC5-ethyl-6-methyl-2-naphthalen-2-yl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(-c2ccc3ccccc3c2)nc1=S
InChIInChI=1S/C17H16N2S/c1-3-15-11(2)18-16(19-17(15)20)14-9-8-12-6-4-5-7-13(12)10-14/h4-10H,3H2,1-2H3,(H,18,19,20)
InChIKeyPWXOYFYQFKTHTM-UHFFFAOYSA-N
MW280.40 g/mol
LogP4.83
Rot. Bonds2

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

5-ethyl-6-methyl-2-naphthalen-2-yl-1H-pyrimidine-4-thione (PubChem CID 106476936) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 5-ethyl-6-methyl-2-naphthalen-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-ethyl-6-methyl-2-naphthalen-2-yl-1H-pyrimidine-4-thione
PubChem CID106476936
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name5-ethyl-6-methyl-2-naphthalen-2-yl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(-c2ccc3ccccc3c2)nc1=S
InChIInChI=1S/C17H16N2S/c1-3-15-11(2)18-16(19-17(15)20)14-9-8-12-6-4-5-7-13(12)10-14/h4-10H,3H2,1-2H3,(H,18,19,20)
InChIKeyPWXOYFYQFKTHTM-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 5-ethyl-6-methyl-2-naphthalen-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 5-ethyl-6-methyl-2-naphthalen-2-yl-1H-pyrimidine-4-thione (CID 106476936) is 5-ethyl-6-methyl-2-naphthalen-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-ethyl-6-methyl-2-naphthalen-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-ethyl-6-methyl-2-naphthalen-2-yl-1H-pyrimidine-4-thione is CCc1c(C)[nH]c(-c2ccc3ccccc3c2)nc1=S.
What is the InChIKey of 5-ethyl-6-methyl-2-naphthalen-2-yl-1H-pyrimidine-4-thione?
The InChIKey is PWXOYFYQFKTHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c1-3-15-11(2)18-16(19-17(15)20)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 5-ethyl-6-methyl-2-naphthalen-2-yl-1H-pyrimidine-4-thione?
5-ethyl-6-methyl-2-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 5-ethyl-6-methyl-2-naphthalen-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).