4,6,6-trimethyl-3-naphthalen-2-yl-1H-pyrimidine-2-thione

C17H18N2S — CID 690234

IUPAC4,6,6-trimethyl-3-naphthalen-2-yl-1H-pyrimidine-2-thione
SMILESCC1=CC(C)(C)NC(=S)N1c1ccc2ccccc2c1
InChIInChI=1S/C17H18N2S/c1-12-11-17(2,3)18-16(20)19(12)15-9-8-13-6-4-5-7-14(13)10-15/h4-11H,1-3H3,(H,18,20)
InChIKeyOIPTXZUUEKDUPJ-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.22
Rot. Bonds1

About 4,6,6-trimethyl-3-naphthalen-2-yl-1H-pyrimidine-2-thione

4,6,6-trimethyl-3-naphthalen-2-yl-1H-pyrimidine-2-thione (PubChem CID 690234) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 4,6,6-trimethyl-3-naphthalen-2-yl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4,6,6-trimethyl-3-naphthalen-2-yl-1H-pyrimidine-2-thione
PubChem CID690234
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC Name4,6,6-trimethyl-3-naphthalen-2-yl-1H-pyrimidine-2-thione
SMILESCC1=CC(C)(C)NC(=S)N1c1ccc2ccccc2c1
InChIInChI=1S/C17H18N2S/c1-12-11-17(2,3)18-16(20)19(12)15-9-8-13-6-4-5-7-14(13)10-15/h4-11H,1-3H3,(H,18,20)
InChIKeyOIPTXZUUEKDUPJ-UHFFFAOYSA-N
XLogP4.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4,6,6-trimethyl-3-naphthalen-2-yl-1H-pyrimidine-2-thione?
The IUPAC name of 4,6,6-trimethyl-3-naphthalen-2-yl-1H-pyrimidine-2-thione (CID 690234) is 4,6,6-trimethyl-3-naphthalen-2-yl-1H-pyrimidine-2-thione.
What is the SMILES notation for 4,6,6-trimethyl-3-naphthalen-2-yl-1H-pyrimidine-2-thione?
The canonical SMILES for 4,6,6-trimethyl-3-naphthalen-2-yl-1H-pyrimidine-2-thione is CC1=CC(C)(C)NC(=S)N1c1ccc2ccccc2c1.
What is the InChIKey of 4,6,6-trimethyl-3-naphthalen-2-yl-1H-pyrimidine-2-thione?
The InChIKey is OIPTXZUUEKDUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c1-12-11-17(2,3)18-16(20)19(12)15-9-8-13-6-4-5-7-14(13)10-15/h4-11H,1-3H3,(H,18,20).
What are the key properties of 4,6,6-trimethyl-3-naphthalen-2-yl-1H-pyrimidine-2-thione?
4,6,6-trimethyl-3-naphthalen-2-yl-1H-pyrimidine-2-thione has a molecular weight of 282.41 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethyl-3-naphthalen-2-yl-1H-pyrimidine-2-thione is sourced from PubChem (CID 690234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).