5-methylsulfanyl-2-[(1E,3Z)-5,5,5-trifluoro-4-(4-methylphenyl)penta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine

C17H19F3N2S — CID 59972497

IUPAC5-methylsulfanyl-2-[(1E,3Z)-5,5,5-trifluoro-4-(4-methylphenyl)penta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine
SMILESCSC1CN=C(/C=C/C=C(/c2ccc(C)cc2)C(F)(F)F)NC1
InChIInChI=1S/C17H19F3N2S/c1-12-6-8-13(9-7-12)15(17(18,19)20)4-3-5-16-21-10-14(23-2)11-22-16/h3-9,14H,10-11H2,1-2H3,(H,21,22)/b5-3+,15-4-
InChIKeyDWZNMKCWPLLXPU-MUKQYHNNSA-N
MW340.41 g/mol
LogP4.23
Rot. Bonds4

About 5-methylsulfanyl-2-[(1E,3Z)-5,5,5-trifluoro-4-(4-methylphenyl)penta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine

5-methylsulfanyl-2-[(1E,3Z)-5,5,5-trifluoro-4-(4-methylphenyl)penta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 59972497) has the molecular formula C17H19F3N2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 5-methylsulfanyl-2-[(1E,3Z)-5,5,5-trifluoro-4-(4-methylphenyl)penta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name5-methylsulfanyl-2-[(1E,3Z)-5,5,5-trifluoro-4-(4-methylphenyl)penta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID59972497
Molecular FormulaC17H19F3N2S
Molecular Weight340.41 g/mol
Exact Mass340.12
IUPAC Name5-methylsulfanyl-2-[(1E,3Z)-5,5,5-trifluoro-4-(4-methylphenyl)penta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine
SMILESCSC1CN=C(/C=C/C=C(/c2ccc(C)cc2)C(F)(F)F)NC1
InChIInChI=1S/C17H19F3N2S/c1-12-6-8-13(9-7-12)15(17(18,19)20)4-3-5-16-21-10-14(23-2)11-22-16/h3-9,14H,10-11H2,1-2H3,(H,21,22)/b5-3+,15-4-
InChIKeyDWZNMKCWPLLXPU-MUKQYHNNSA-N
XLogP4.23
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-methylsulfanyl-2-[(1E,3Z)-5,5,5-trifluoro-4-(4-methylphenyl)penta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine
CID 20692874
2-[(E)-2-(4-fluorophenyl)ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine
CID 20692900
5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine
CID 20693032
2-[(Z)-2-(3,5-difluorophenyl)-3,3,3-trifluoroprop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine
CID 59970555
2-[(E)-2-(3,5-difluorophenyl)prop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine
CID 59972507
2-[2-(3,5-Difluorophenyl)-3,3,3-trifluoroprop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine
CID 72610186
2-[2-[2-Fluoro-4-(trifluoromethyl)phenyl]ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine
CID 73697000
2-[2-(4-Fluorophenyl)ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine
CID 73697022
5-Methylsulfanyl-2-[4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine
CID 73697115
6-ethylidene-5-(2-fluorobut-2-enylidene)-2-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidin-4-amine
CID 123488425
N'-[(1E)-3-(butylamino)-2-[3-[4-(1,1-difluoroethyl)phenyl]propylsulfanyl]buta-1,3-dienyl]ethanimidamide
CID 134569053
2-Methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295981

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-[(1E,3Z)-5,5,5-trifluoro-4-(4-methylphenyl)penta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 5-methylsulfanyl-2-[(1E,3Z)-5,5,5-trifluoro-4-(4-methylphenyl)penta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine (CID 59972497) is 5-methylsulfanyl-2-[(1E,3Z)-5,5,5-trifluoro-4-(4-methylphenyl)penta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 5-methylsulfanyl-2-[(1E,3Z)-5,5,5-trifluoro-4-(4-methylphenyl)penta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 5-methylsulfanyl-2-[(1E,3Z)-5,5,5-trifluoro-4-(4-methylphenyl)penta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine is CSC1CN=C(/C=C/C=C(/c2ccc(C)cc2)C(F)(F)F)NC1.
What is the InChIKey of 5-methylsulfanyl-2-[(1E,3Z)-5,5,5-trifluoro-4-(4-methylphenyl)penta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is DWZNMKCWPLLXPU-MUKQYHNNSA-N. The full InChI is InChI=1S/C17H19F3N2S/c1-12-6-8-13(9-7-12)15(17(18,19)20)4-3-5-16-21-10-14(23-2)11-22-16/h3-9,14H,10-11H2,1-2H3,(H,21,22)/b5-3+,15-4-.
What are the key properties of 5-methylsulfanyl-2-[(1E,3Z)-5,5,5-trifluoro-4-(4-methylphenyl)penta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine?
5-methylsulfanyl-2-[(1E,3Z)-5,5,5-trifluoro-4-(4-methylphenyl)penta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 340.41 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2-[(1E,3Z)-5,5,5-trifluoro-4-(4-methylphenyl)penta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 59972497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).