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

C14H13F5N2S — CID 59970555

IUPAC2-[(Z)-2-(3,5-difluorophenyl)-3,3,3-trifluoroprop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine
SMILESCSC1CN=C(/C=C(/c2cc(F)cc(F)c2)C(F)(F)F)NC1
InChIInChI=1S/C14H13F5N2S/c1-22-11-6-20-13(21-7-11)5-12(14(17,18)19)8-2-9(15)4-10(16)3-8/h2-5,11H,6-7H2,1H3,(H,20,21)/b12-5-
InChIKeyYOWGSRTYBWFTPE-XGICHPGQSA-N
MW336.33 g/mol
LogP3.64
Rot. Bonds3

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

2-[(Z)-2-(3,5-difluorophenyl)-3,3,3-trifluoroprop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine (PubChem CID 59970555) has the molecular formula C14H13F5N2S and a molecular weight of 336.33 g/mol. Its IUPAC name is 2-[(Z)-2-(3,5-difluorophenyl)-3,3,3-trifluoroprop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[(Z)-2-(3,5-difluorophenyl)-3,3,3-trifluoroprop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine
PubChem CID59970555
Molecular FormulaC14H13F5N2S
Molecular Weight336.33 g/mol
Exact Mass336.07
IUPAC Name2-[(Z)-2-(3,5-difluorophenyl)-3,3,3-trifluoroprop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine
SMILESCSC1CN=C(/C=C(/c2cc(F)cc(F)c2)C(F)(F)F)NC1
InChIInChI=1S/C14H13F5N2S/c1-22-11-6-20-13(21-7-11)5-12(14(17,18)19)8-2-9(15)4-10(16)3-8/h2-5,11H,6-7H2,1H3,(H,20,21)/b12-5-
InChIKeyYOWGSRTYBWFTPE-XGICHPGQSA-N
XLogP3.64
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(Z)-2-(3,5-difluorophenyl)-3,3,3-trifluoroprop-1-enyl]-5-methylsulfanyl-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

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-(3,5-difluorophenyl)-3,3,3-trifluoroprop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[(Z)-2-(3,5-difluorophenyl)-3,3,3-trifluoroprop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine (CID 59970555) is 2-[(Z)-2-(3,5-difluorophenyl)-3,3,3-trifluoroprop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[(Z)-2-(3,5-difluorophenyl)-3,3,3-trifluoroprop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[(Z)-2-(3,5-difluorophenyl)-3,3,3-trifluoroprop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine is CSC1CN=C(/C=C(/c2cc(F)cc(F)c2)C(F)(F)F)NC1.
What is the InChIKey of 2-[(Z)-2-(3,5-difluorophenyl)-3,3,3-trifluoroprop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine?
The InChIKey is YOWGSRTYBWFTPE-XGICHPGQSA-N. The full InChI is InChI=1S/C14H13F5N2S/c1-22-11-6-20-13(21-7-11)5-12(14(17,18)19)8-2-9(15)4-10(16)3-8/h2-5,11H,6-7H2,1H3,(H,20,21)/b12-5-.
What are the key properties of 2-[(Z)-2-(3,5-difluorophenyl)-3,3,3-trifluoroprop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine?
2-[(Z)-2-(3,5-difluorophenyl)-3,3,3-trifluoroprop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine has a molecular weight of 336.33 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-(3,5-difluorophenyl)-3,3,3-trifluoroprop-1-enyl]-5-methylsulfanyl-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 59970555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).