ethyl (4S)-4-(4-methylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C15H15F3N2O2S — CID 2323692

IUPACethyl (4S)-4-(4-methylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)NC(=S)N[C@H]1c1ccc(C)cc1
InChIInChI=1S/C15H15F3N2O2S/c1-3-22-13(21)10-11(9-6-4-8(2)5-7-9)19-14(23)20-12(10)15(16,17)18/h4-7,11H,3H2,1-2H3,(H2,19,20,23)/t11-/m0/s1
InChIKeyMFEYERYMSULXTL-NSHDSACASA-N
MW344.36 g/mol
LogP2.89
Rot. Bonds3

About ethyl (4S)-4-(4-methylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-(4-methylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2323692) has the molecular formula C15H15F3N2O2S and a molecular weight of 344.36 g/mol. Its IUPAC name is ethyl (4S)-4-(4-methylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(4-methylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2323692
Molecular FormulaC15H15F3N2O2S
Molecular Weight344.36 g/mol
Exact Mass344.08
IUPAC Nameethyl (4S)-4-(4-methylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)NC(=S)N[C@H]1c1ccc(C)cc1
InChIInChI=1S/C15H15F3N2O2S/c1-3-22-13(21)10-11(9-6-4-8(2)5-7-9)19-14(23)20-12(10)15(16,17)18/h4-7,11H,3H2,1-2H3,(H2,19,20,23)/t11-/m0/s1
InChIKeyMFEYERYMSULXTL-NSHDSACASA-N
XLogP2.89
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-fluorophenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3923271
ethyl (4S)-4-(4-bromophenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2328148
ethyl 4-(1,3-benzodioxol-5-yl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4259395
ethyl (4S)-6-methyl-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 716457
ethyl 4-(4-methylphenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 45258596
ethyl 6-methyl-2-sulfanylidene-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 56673681
ethyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2737412
ethyl 4-(4-tert-butylphenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51109707
ethyl 4-(4-acetamidophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 156706097
ethyl (4S)-4-(3,4-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871376
ethyl (4S)-4-(4-butoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7299637
ethyl (4R)-4-(4-benzoyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6596746

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(4-methylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-(4-methylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2323692) is ethyl (4S)-4-(4-methylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(4-methylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-(4-methylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C(F)(F)F)NC(=S)N[C@H]1c1ccc(C)cc1.
What is the InChIKey of ethyl (4S)-4-(4-methylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is MFEYERYMSULXTL-NSHDSACASA-N. The full InChI is InChI=1S/C15H15F3N2O2S/c1-3-22-13(21)10-11(9-6-4-8(2)5-7-9)19-14(23)20-12(10)15(16,17)18/h4-7,11H,3H2,1-2H3,(H2,19,20,23)/t11-/m0/s1.
What are the key properties of ethyl (4S)-4-(4-methylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-(4-methylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 344.36 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(4-methylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2323692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).