2-[(E)-2-(3,5-difluorophenyl)prop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine

C14H16F2N2S — CID 59972507

IUPAC2-[(E)-2-(3,5-difluorophenyl)prop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine
SMILESCSC1CN=C(/C=C(\C)c2cc(F)cc(F)c2)NC1
InChIInChI=1S/C14H16F2N2S/c1-9(10-4-11(15)6-12(16)5-10)3-14-17-7-13(19-2)8-18-14/h3-6,13H,7-8H2,1-2H3,(H,17,18)/b9-3+
InChIKeyNDKAXTRWYBECJH-YCRREMRBSA-N
MW282.36 g/mol
LogP3.10
Rot. Bonds3

About 2-[(E)-2-(3,5-difluorophenyl)prop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine

2-[(E)-2-(3,5-difluorophenyl)prop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine (PubChem CID 59972507) has the molecular formula C14H16F2N2S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-[(E)-2-(3,5-difluorophenyl)prop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[(E)-2-(3,5-difluorophenyl)prop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine
PubChem CID59972507
Molecular FormulaC14H16F2N2S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name2-[(E)-2-(3,5-difluorophenyl)prop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine
SMILESCSC1CN=C(/C=C(\C)c2cc(F)cc(F)c2)NC1
InChIInChI=1S/C14H16F2N2S/c1-9(10-4-11(15)6-12(16)5-10)3-14-17-7-13(19-2)8-18-14/h3-6,13H,7-8H2,1-2H3,(H,17,18)/b9-3+
InChIKeyNDKAXTRWYBECJH-YCRREMRBSA-N
XLogP3.10
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,5-difluorophenyl)prop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[(E)-2-(3,5-difluorophenyl)prop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine (CID 59972507) is 2-[(E)-2-(3,5-difluorophenyl)prop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[(E)-2-(3,5-difluorophenyl)prop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[(E)-2-(3,5-difluorophenyl)prop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine is CSC1CN=C(/C=C(\C)c2cc(F)cc(F)c2)NC1.
What is the InChIKey of 2-[(E)-2-(3,5-difluorophenyl)prop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine?
The InChIKey is NDKAXTRWYBECJH-YCRREMRBSA-N. The full InChI is InChI=1S/C14H16F2N2S/c1-9(10-4-11(15)6-12(16)5-10)3-14-17-7-13(19-2)8-18-14/h3-6,13H,7-8H2,1-2H3,(H,17,18)/b9-3+.
What are the key properties of 2-[(E)-2-(3,5-difluorophenyl)prop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine?
2-[(E)-2-(3,5-difluorophenyl)prop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine has a molecular weight of 282.36 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,5-difluorophenyl)prop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 59972507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).