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

C14H12BrF3N2O2S — CID 2328148

IUPACethyl (4S)-4-(4-bromophenyl)-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(Br)cc1
InChIInChI=1S/C14H12BrF3N2O2S/c1-2-22-12(21)9-10(7-3-5-8(15)6-4-7)19-13(23)20-11(9)14(16,17)18/h3-6,10H,2H2,1H3,(H2,19,20,23)/t10-/m0/s1
InChIKeyQRZUGYLNDLBWOR-JTQLQIEISA-N
MW409.23 g/mol
LogP3.35
Rot. Bonds3

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

ethyl (4S)-4-(4-bromophenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2328148) has the molecular formula C14H12BrF3N2O2S and a molecular weight of 409.23 g/mol. Its IUPAC name is ethyl (4S)-4-(4-bromophenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(4-bromophenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2328148
Molecular FormulaC14H12BrF3N2O2S
Molecular Weight409.23 g/mol
Exact Mass407.98
IUPAC Nameethyl (4S)-4-(4-bromophenyl)-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(Br)cc1
InChIInChI=1S/C14H12BrF3N2O2S/c1-2-22-12(21)9-10(7-3-5-8(15)6-4-7)19-13(23)20-11(9)14(16,17)18/h3-6,10H,2H2,1H3,(H2,19,20,23)/t10-/m0/s1
InChIKeyQRZUGYLNDLBWOR-JTQLQIEISA-N
XLogP3.35
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.23
LogP ≤ 53.35
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 (4S)-4-(4-methylphenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2323692
ethyl 4-(4-fluorophenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3923271
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
2-methylpropyl (4S)-4-(4-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7123807
ethyl 6-methyl-2-sulfanylidene-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 56673681
benzyl 4-(4-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4996470
ethyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2737412
ethyl 4-(4-methylphenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 45258596
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

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(4-bromophenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-(4-bromophenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2328148) is ethyl (4S)-4-(4-bromophenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(4-bromophenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-(4-bromophenyl)-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(Br)cc1.
What is the InChIKey of ethyl (4S)-4-(4-bromophenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is QRZUGYLNDLBWOR-JTQLQIEISA-N. The full InChI is InChI=1S/C14H12BrF3N2O2S/c1-2-22-12(21)9-10(7-3-5-8(15)6-4-7)19-13(23)20-11(9)14(16,17)18/h3-6,10H,2H2,1H3,(H2,19,20,23)/t10-/m0/s1.
What are the key properties of ethyl (4S)-4-(4-bromophenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-(4-bromophenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 409.23 g/mol, XLogP of 3.35, 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-bromophenyl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2328148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).