3-(2-hydroxynaphthalen-1-yl)-4,6,6-trimethyl-1H-pyrimidine-2-thione

C17H18N2OS — CID 25232329

IUPAC3-(2-hydroxynaphthalen-1-yl)-4,6,6-trimethyl-1H-pyrimidine-2-thione
SMILESCC1=CC(C)(C)NC(=S)N1c1c(O)ccc2ccccc12
InChIInChI=1S/C17H18N2OS/c1-11-10-17(2,3)18-16(21)19(11)15-13-7-5-4-6-12(13)8-9-14(15)20/h4-10,20H,1-3H3,(H,18,21)
InChIKeyVMLRXVIXYBHHDI-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.92
Rot. Bonds1

About 3-(2-hydroxynaphthalen-1-yl)-4,6,6-trimethyl-1H-pyrimidine-2-thione

3-(2-hydroxynaphthalen-1-yl)-4,6,6-trimethyl-1H-pyrimidine-2-thione (PubChem CID 25232329) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-(2-hydroxynaphthalen-1-yl)-4,6,6-trimethyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name3-(2-hydroxynaphthalen-1-yl)-4,6,6-trimethyl-1H-pyrimidine-2-thione
PubChem CID25232329
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name3-(2-hydroxynaphthalen-1-yl)-4,6,6-trimethyl-1H-pyrimidine-2-thione
SMILESCC1=CC(C)(C)NC(=S)N1c1c(O)ccc2ccccc12
InChIInChI=1S/C17H18N2OS/c1-11-10-17(2,3)18-16(21)19(11)15-13-7-5-4-6-12(13)8-9-14(15)20/h4-10,20H,1-3H3,(H,18,21)
InChIKeyVMLRXVIXYBHHDI-UHFFFAOYSA-N
XLogP3.92
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxynaphthalen-1-yl)pyrrole-2,5-dione
CID 166071078
5-phenyl-1-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]penta-2,4-dien-1-one
CID 2850448
1-fluoronaphthalen-2-ol
CID 11094948
1-[(3,5-dimethylphenyl)iminomethyl]naphthalen-2-ol
CID 794532
1-[(1S)-1-hydroxyethyl]naphthalen-2-ol
CID 95420538
1-[[8-[(2-methylnaphthalen-1-yl)methyl]-2,8-diazaspiro[5.5]undecan-2-yl]methyl]naphthalen-2-ol
CID 134507355
1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol;methoxymethane
CID 20848816
1-(1-amino-2-hydroxyethyl)naphthalen-2-ol
CID 77129792
4,4-dimethyl-N-naphthalen-1-yl-2-sulfanylideneimidazolidine-1-carboxamide
CID 134115980
5,5-dimethyl-1-naphthalen-1-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 101253914
1-iodonaphthalen-2-ol
CID 16250
naphthalene-1,2-diol;naphthalene-1,4-diol
CID 157322625

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxynaphthalen-1-yl)-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The IUPAC name of 3-(2-hydroxynaphthalen-1-yl)-4,6,6-trimethyl-1H-pyrimidine-2-thione (CID 25232329) is 3-(2-hydroxynaphthalen-1-yl)-4,6,6-trimethyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 3-(2-hydroxynaphthalen-1-yl)-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The canonical SMILES for 3-(2-hydroxynaphthalen-1-yl)-4,6,6-trimethyl-1H-pyrimidine-2-thione is CC1=CC(C)(C)NC(=S)N1c1c(O)ccc2ccccc12.
What is the InChIKey of 3-(2-hydroxynaphthalen-1-yl)-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The InChIKey is VMLRXVIXYBHHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-11-10-17(2,3)18-16(21)19(11)15-13-7-5-4-6-12(13)8-9-14(15)20/h4-10,20H,1-3H3,(H,18,21).
What are the key properties of 3-(2-hydroxynaphthalen-1-yl)-4,6,6-trimethyl-1H-pyrimidine-2-thione?
3-(2-hydroxynaphthalen-1-yl)-4,6,6-trimethyl-1H-pyrimidine-2-thione has a molecular weight of 298.41 g/mol, XLogP of 3.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxynaphthalen-1-yl)-4,6,6-trimethyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 25232329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).