cyclohepta-1,3,5-trien-1-yl-[4-ethyl-6-(4-hydroxy-3-methylphenyl)-3-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]methanone

C22H24N2O2S — CID 143410850

IUPACcyclohepta-1,3,5-trien-1-yl-[4-ethyl-6-(4-hydroxy-3-methylphenyl)-3-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]methanone
SMILESCCC1=C(C(=O)C2=CC=CC=CC2)C(c2ccc(O)c(C)c2)NC(=S)N1C
InChIInChI=1S/C22H24N2O2S/c1-4-17-19(21(26)15-9-7-5-6-8-10-15)20(23-22(27)24(17)3)16-11-12-18(25)14(2)13-16/h5-9,11-13,20,25H,4,10H2,1-3H3,(H,23,27)
InChIKeyPNECLAXPVSKPAK-UHFFFAOYSA-N
MW380.51 g/mol
LogP4.24
Rot. Bonds4

About cyclohepta-1,3,5-trien-1-yl-[4-ethyl-6-(4-hydroxy-3-methylphenyl)-3-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]methanone

cyclohepta-1,3,5-trien-1-yl-[4-ethyl-6-(4-hydroxy-3-methylphenyl)-3-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]methanone (PubChem CID 143410850) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is cyclohepta-1,3,5-trien-1-yl-[4-ethyl-6-(4-hydroxy-3-methylphenyl)-3-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]methanone.

Molecular Properties

Compound Namecyclohepta-1,3,5-trien-1-yl-[4-ethyl-6-(4-hydroxy-3-methylphenyl)-3-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]methanone
PubChem CID143410850
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Namecyclohepta-1,3,5-trien-1-yl-[4-ethyl-6-(4-hydroxy-3-methylphenyl)-3-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]methanone
SMILESCCC1=C(C(=O)C2=CC=CC=CC2)C(c2ccc(O)c(C)c2)NC(=S)N1C
InChIInChI=1S/C22H24N2O2S/c1-4-17-19(21(26)15-9-7-5-6-8-10-15)20(23-22(27)24(17)3)16-11-12-18(25)14(2)13-16/h5-9,11-13,20,25H,4,10H2,1-3H3,(H,23,27)
InChIKeyPNECLAXPVSKPAK-UHFFFAOYSA-N
XLogP4.24
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

((4R)-4-(3-Hydroxyphenyl)-1,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-YL)(phenyl)methanone
CID 15942673
5-Benzoyl-4-(4-hydroxyphenyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2-thione
CID 3956280
[6-(3-Hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 11853779
Ethyl 4-(4-hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2787516
1-[4-(2-Hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinyl]ethanone
CID 2828588
(S)-(4-(3-hydroxyphenyl)-1,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)(phenyl)methanone
CID 44576259
(4-Fluorophenyl)-[6-(3-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]methanone
CID 49863670
1-[3-(4-Hydroxybutyl)-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 168271916
1-[3-(4-Hydroxybutyl)-6-(2-hydroxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 168292814
1-[6-(2-Hydroxyphenyl)-3-(2-hydroxypropyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 168292866
1-[4-(3-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 11651834
1-[4-(3,4-dihydroxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 2940367

Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,3,5-trien-1-yl-[4-ethyl-6-(4-hydroxy-3-methylphenyl)-3-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]methanone?
The IUPAC name of cyclohepta-1,3,5-trien-1-yl-[4-ethyl-6-(4-hydroxy-3-methylphenyl)-3-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]methanone (CID 143410850) is cyclohepta-1,3,5-trien-1-yl-[4-ethyl-6-(4-hydroxy-3-methylphenyl)-3-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]methanone.
What is the SMILES notation for cyclohepta-1,3,5-trien-1-yl-[4-ethyl-6-(4-hydroxy-3-methylphenyl)-3-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]methanone?
The canonical SMILES for cyclohepta-1,3,5-trien-1-yl-[4-ethyl-6-(4-hydroxy-3-methylphenyl)-3-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]methanone is CCC1=C(C(=O)C2=CC=CC=CC2)C(c2ccc(O)c(C)c2)NC(=S)N1C.
What is the InChIKey of cyclohepta-1,3,5-trien-1-yl-[4-ethyl-6-(4-hydroxy-3-methylphenyl)-3-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]methanone?
The InChIKey is PNECLAXPVSKPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-4-17-19(21(26)15-9-7-5-6-8-10-15)20(23-22(27)24(17)3)16-11-12-18(25)14(2)13-16/h5-9,11-13,20,25H,4,10H2,1-3H3,(H,23,27).
What are the key properties of cyclohepta-1,3,5-trien-1-yl-[4-ethyl-6-(4-hydroxy-3-methylphenyl)-3-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]methanone?
cyclohepta-1,3,5-trien-1-yl-[4-ethyl-6-(4-hydroxy-3-methylphenyl)-3-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]methanone has a molecular weight of 380.51 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,3,5-trien-1-yl-[4-ethyl-6-(4-hydroxy-3-methylphenyl)-3-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]methanone is sourced from PubChem (CID 143410850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).