5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine

C16H17F3N2S — CID 20693032

IUPAC5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine
SMILESCSC1CN=C(/C=C/C=C/c2ccc(C(F)(F)F)cc2)NC1
InChIInChI=1S/C16H17F3N2S/c1-22-14-10-20-15(21-11-14)5-3-2-4-12-6-8-13(9-7-12)16(17,18)19/h2-9,14H,10-11H2,1H3,(H,20,21)/b4-2+,5-3+
InChIKeyUNCXBEWYLPQASG-ZUVMSYQZSA-N
MW326.39 g/mol
LogP4.01
Rot. Bonds4

About 5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine

5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 20693032) has the molecular formula C16H17F3N2S and a molecular weight of 326.39 g/mol. Its IUPAC name is 5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID20693032
Molecular FormulaC16H17F3N2S
Molecular Weight326.39 g/mol
Exact Mass326.11
IUPAC Name5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine
SMILESCSC1CN=C(/C=C/C=C/c2ccc(C(F)(F)F)cc2)NC1
InChIInChI=1S/C16H17F3N2S/c1-22-14-10-20-15(21-11-14)5-3-2-4-12-6-8-13(9-7-12)16(17,18)19/h2-9,14H,10-11H2,1H3,(H,20,21)/b4-2+,5-3+
InChIKeyUNCXBEWYLPQASG-ZUVMSYQZSA-N
XLogP4.01
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine (CID 20693032) is 5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine is CSC1CN=C(/C=C/C=C/c2ccc(C(F)(F)F)cc2)NC1.
What is the InChIKey of 5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is UNCXBEWYLPQASG-ZUVMSYQZSA-N. The full InChI is InChI=1S/C16H17F3N2S/c1-22-14-10-20-15(21-11-14)5-3-2-4-12-6-8-13(9-7-12)16(17,18)19/h2-9,14H,10-11H2,1H3,(H,20,21)/b4-2+,5-3+.
What are the key properties of 5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine?
5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 326.39 g/mol, XLogP of 4.01, 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,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 20693032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).