2-[(E)-2-(4-fluorophenyl)ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine

C13H15FN2S — CID 20692900

IUPAC2-[(E)-2-(4-fluorophenyl)ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine
SMILESCSC1CN=C(/C=C/c2ccc(F)cc2)NC1
InChIInChI=1S/C13H15FN2S/c1-17-12-8-15-13(16-9-12)7-4-10-2-5-11(14)6-3-10/h2-7,12H,8-9H2,1H3,(H,15,16)/b7-4+
InChIKeyQKASCZLAZWHVIO-QPJJXVBHSA-N
MW250.34 g/mol
LogP2.57
Rot. Bonds3

About 2-[(E)-2-(4-fluorophenyl)ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine

2-[(E)-2-(4-fluorophenyl)ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine (PubChem CID 20692900) has the molecular formula C13H15FN2S and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-[(E)-2-(4-fluorophenyl)ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[(E)-2-(4-fluorophenyl)ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine
PubChem CID20692900
Molecular FormulaC13H15FN2S
Molecular Weight250.34 g/mol
Exact Mass250.09
IUPAC Name2-[(E)-2-(4-fluorophenyl)ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine
SMILESCSC1CN=C(/C=C/c2ccc(F)cc2)NC1
InChIInChI=1S/C13H15FN2S/c1-17-12-8-15-13(16-9-12)7-4-10-2-5-11(14)6-3-10/h2-7,12H,8-9H2,1H3,(H,15,16)/b7-4+
InChIKeyQKASCZLAZWHVIO-QPJJXVBHSA-N
XLogP2.57
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Benzylthio)-1,4,5,6-tetrahydropyrimidine hydrochloride
CID 2936783
2-(Benzylsulfanyl)-1,4,5,6-tetrahydropyrimidine
CID 2806603
2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine
CID 20692874
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
5-methylsulfanyl-2-[(1E,3Z)-5,5,5-trifluoro-4-(4-methylphenyl)penta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine
CID 59972497
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
2-[(E)-2-phenylethenyl]-1,4,5,6-tetrahydropyrimidine
CID 88848282

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-fluorophenyl)ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[(E)-2-(4-fluorophenyl)ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine (CID 20692900) is 2-[(E)-2-(4-fluorophenyl)ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[(E)-2-(4-fluorophenyl)ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[(E)-2-(4-fluorophenyl)ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine is CSC1CN=C(/C=C/c2ccc(F)cc2)NC1.
What is the InChIKey of 2-[(E)-2-(4-fluorophenyl)ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine?
The InChIKey is QKASCZLAZWHVIO-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H15FN2S/c1-17-12-8-15-13(16-9-12)7-4-10-2-5-11(14)6-3-10/h2-7,12H,8-9H2,1H3,(H,15,16)/b7-4+.
What are the key properties of 2-[(E)-2-(4-fluorophenyl)ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine?
2-[(E)-2-(4-fluorophenyl)ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine has a molecular weight of 250.34 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-fluorophenyl)ethenyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 20692900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).