2-[(E)-3-phenylprop-2-enyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

C14H11F3N2OS — CID 135561643

IUPAC2-[(E)-3-phenylprop-2-enyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SC/C=C/c2ccccc2)[nH]1
InChIInChI=1S/C14H11F3N2OS/c15-14(16,17)11-9-12(20)19-13(18-11)21-8-4-7-10-5-2-1-3-6-10/h1-7,9H,8H2,(H,18,19,20)/b7-4+
InChIKeySBMCBRKGJURNFX-QPJJXVBHSA-N
MW312.32 g/mol
LogP3.59
Rot. Bonds4

About 2-[(E)-3-phenylprop-2-enyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[(E)-3-phenylprop-2-enyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135561643) has the molecular formula C14H11F3N2OS and a molecular weight of 312.32 g/mol. Its IUPAC name is 2-[(E)-3-phenylprop-2-enyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(E)-3-phenylprop-2-enyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135561643
Molecular FormulaC14H11F3N2OS
Molecular Weight312.32 g/mol
Exact Mass312.05
IUPAC Name2-[(E)-3-phenylprop-2-enyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SC/C=C/c2ccccc2)[nH]1
InChIInChI=1S/C14H11F3N2OS/c15-14(16,17)11-9-12(20)19-13(18-11)21-8-4-7-10-5-2-1-3-6-10/h1-7,9H,8H2,(H,18,19,20)/b7-4+
InChIKeySBMCBRKGJURNFX-QPJJXVBHSA-N
XLogP3.59
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(E)-3-phenylprop-2-enyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one 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-[(E)-3-phenylprop-2-enyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(E)-3-phenylprop-2-enyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135561643) is 2-[(E)-3-phenylprop-2-enyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(E)-3-phenylprop-2-enyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(E)-3-phenylprop-2-enyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)F)nc(SC/C=C/c2ccccc2)[nH]1.
What is the InChIKey of 2-[(E)-3-phenylprop-2-enyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is SBMCBRKGJURNFX-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H11F3N2OS/c15-14(16,17)11-9-12(20)19-13(18-11)21-8-4-7-10-5-2-1-3-6-10/h1-7,9H,8H2,(H,18,19,20)/b7-4+.
What are the key properties of 2-[(E)-3-phenylprop-2-enyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[(E)-3-phenylprop-2-enyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 312.32 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-phenylprop-2-enyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135561643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).