[3-ethyl-4-methyl-6-(4-propoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone

C23H26N2O2S — CID 110528274

IUPAC[3-ethyl-4-methyl-6-(4-propoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
SMILESCCCOc1ccc(C2NC(=S)N(CC)C(C)=C2C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H26N2O2S/c1-4-15-27-19-13-11-17(12-14-19)21-20(16(3)25(5-2)23(28)24-21)22(26)18-9-7-6-8-10-18/h6-14,21H,4-5,15H2,1-3H3,(H,24,28)
InChIKeyUXVNCLSVOIPAOR-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.88
Rot. Bonds7

About [3-ethyl-4-methyl-6-(4-propoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone

[3-ethyl-4-methyl-6-(4-propoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone (PubChem CID 110528274) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is [3-ethyl-4-methyl-6-(4-propoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-ethyl-4-methyl-6-(4-propoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
PubChem CID110528274
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name[3-ethyl-4-methyl-6-(4-propoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
SMILESCCCOc1ccc(C2NC(=S)N(CC)C(C)=C2C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H26N2O2S/c1-4-15-27-19-13-11-17(12-14-19)21-20(16(3)25(5-2)23(28)24-21)22(26)18-9-7-6-8-10-18/h6-14,21H,4-5,15H2,1-3H3,(H,24,28)
InChIKeyUXVNCLSVOIPAOR-UHFFFAOYSA-N
XLogP4.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[6-(4-bromophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 3515563
[6-(3-bromophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528324
[4-methyl-6-(4-propan-2-ylphenyl)-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110527781
[3,4-dimethyl-6-(4-phenylmethoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528894
[3-ethyl-6-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528249
[6-(3-chloro-4-ethoxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110527888
[6-(2-butoxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110527867
1-[3-ethyl-6-[4-[(2-fluorophenyl)methoxy]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528549
[3-ethyl-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528262
[3,4-dimethyl-6-(3-nitro-4-propoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528870
[4-methyl-6-(2-methylphenyl)-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110527763
propan-2-yl (6R)-3-ethyl-4-methyl-6-[4-[(2-phenoxyacetyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92517793

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-4-methyl-6-(4-propoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone?
The IUPAC name of [3-ethyl-4-methyl-6-(4-propoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone (CID 110528274) is [3-ethyl-4-methyl-6-(4-propoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone.
What is the SMILES notation for [3-ethyl-4-methyl-6-(4-propoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone?
The canonical SMILES for [3-ethyl-4-methyl-6-(4-propoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone is CCCOc1ccc(C2NC(=S)N(CC)C(C)=C2C(=O)c2ccccc2)cc1.
What is the InChIKey of [3-ethyl-4-methyl-6-(4-propoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone?
The InChIKey is UXVNCLSVOIPAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-4-15-27-19-13-11-17(12-14-19)21-20(16(3)25(5-2)23(28)24-21)22(26)18-9-7-6-8-10-18/h6-14,21H,4-5,15H2,1-3H3,(H,24,28).
What are the key properties of [3-ethyl-4-methyl-6-(4-propoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone?
[3-ethyl-4-methyl-6-(4-propoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone has a molecular weight of 394.54 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-4-methyl-6-(4-propoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone is sourced from PubChem (CID 110528274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).