methyl (4S)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C15H16BrFN2O2S — CID 8652462

IUPACmethyl (4S)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OC)[C@H](c2ccc(F)c(Br)c2)NC(=S)N1
InChIInChI=1S/C15H16BrFN2O2S/c1-3-4-11-12(14(20)21-2)13(19-15(22)18-11)8-5-6-10(17)9(16)7-8/h5-7,13H,3-4H2,1-2H3,(H2,18,19,22)/t13-/m0/s1
InChIKeyWKPYACYYROFPBL-ZDUSSCGKSA-N
MW387.27 g/mol
LogP3.33
Rot. Bonds4

About methyl (4S)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8652462) has the molecular formula C15H16BrFN2O2S and a molecular weight of 387.27 g/mol. Its IUPAC name is methyl (4S)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID8652462
Molecular FormulaC15H16BrFN2O2S
Molecular Weight387.27 g/mol
Exact Mass386.01
IUPAC Namemethyl (4S)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OC)[C@H](c2ccc(F)c(Br)c2)NC(=S)N1
InChIInChI=1S/C15H16BrFN2O2S/c1-3-4-11-12(14(20)21-2)13(19-15(22)18-11)8-5-6-10(17)9(16)7-8/h5-7,13H,3-4H2,1-2H3,(H2,18,19,22)/t13-/m0/s1
InChIKeyWKPYACYYROFPBL-ZDUSSCGKSA-N
XLogP3.33
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8652462) is methyl (4S)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCC1=C(C(=O)OC)[C@H](c2ccc(F)c(Br)c2)NC(=S)N1.
What is the InChIKey of methyl (4S)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WKPYACYYROFPBL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16BrFN2O2S/c1-3-4-11-12(14(20)21-2)13(19-15(22)18-11)8-5-6-10(17)9(16)7-8/h5-7,13H,3-4H2,1-2H3,(H2,18,19,22)/t13-/m0/s1.
What are the key properties of methyl (4S)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 387.27 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8652462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).