N-(2-bromo-4-fluorophenyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide

C20H24BrFN4O2S — CID 3575065

IUPACN-(2-bromo-4-fluorophenyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide
SMILESCc1cc(OCC2CN(C(=S)Nc3ccc(F)cc3Br)CCO2)nc(C(C)C)n1
InChIInChI=1S/C20H24BrFN4O2S/c1-12(2)19-23-13(3)8-18(25-19)28-11-15-10-26(6-7-27-15)20(29)24-17-5-4-14(22)9-16(17)21/h4-5,8-9,12,15H,6-7,10-11H2,1-3H3,(H,24,29)
InChIKeyCOIPQZFRESGZLC-UHFFFAOYSA-N
MW483.41 g/mol
LogP4.29
Rot. Bonds5

About N-(2-bromo-4-fluorophenyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide

N-(2-bromo-4-fluorophenyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide (PubChem CID 3575065) has the molecular formula C20H24BrFN4O2S and a molecular weight of 483.41 g/mol. Its IUPAC name is N-(2-bromo-4-fluorophenyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(2-bromo-4-fluorophenyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide
PubChem CID3575065
Molecular FormulaC20H24BrFN4O2S
Molecular Weight483.41 g/mol
Exact Mass482.08
IUPAC NameN-(2-bromo-4-fluorophenyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide
SMILESCc1cc(OCC2CN(C(=S)Nc3ccc(F)cc3Br)CCO2)nc(C(C)C)n1
InChIInChI=1S/C20H24BrFN4O2S/c1-12(2)19-23-13(3)8-18(25-19)28-11-15-10-26(6-7-27-15)20(29)24-17-5-4-14(22)9-16(17)21/h4-5,8-9,12,15H,6-7,10-11H2,1-3H3,(H,24,29)
InChIKeyCOIPQZFRESGZLC-UHFFFAOYSA-N
XLogP4.29
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.41
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]-N-[2-(trifluoromethoxy)phenyl]morpholine-4-carbothioamide
CID 3714271
N-(2-bromo-4-fluorophenyl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide
CID 4986301
N-(furan-2-ylmethyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide
CID 4994379
methyl N-[2-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]-2-oxoethyl]carbamate
CID 4988484
2-[2-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]-2-oxoethyl]isoindole-1,3-dione
CID 4984191
methyl 2-[[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate
CID 4577778
1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]-3-phenylsulfanylprop-2-en-1-one
CID 3863178
4-methyl-7-[2-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]-2-oxoethoxy]chromen-2-one
CID 23961513
2-[3-(5-chlorothiophen-2-yl)pyrazol-1-yl]-1-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholin-4-yl]ethanone
CID 3865507
2-[(2-chloro-5-fluorophenoxy)methyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide
CID 24899481
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(2-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioamide
CID 3834529
2-[(2-acetyl-4-fluorophenoxy)methyl]-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide
CID 3678645

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-fluorophenyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide?
The IUPAC name of N-(2-bromo-4-fluorophenyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide (CID 3575065) is N-(2-bromo-4-fluorophenyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide.
What is the SMILES notation for N-(2-bromo-4-fluorophenyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide?
The canonical SMILES for N-(2-bromo-4-fluorophenyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide is Cc1cc(OCC2CN(C(=S)Nc3ccc(F)cc3Br)CCO2)nc(C(C)C)n1.
What is the InChIKey of N-(2-bromo-4-fluorophenyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide?
The InChIKey is COIPQZFRESGZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrFN4O2S/c1-12(2)19-23-13(3)8-18(25-19)28-11-15-10-26(6-7-27-15)20(29)24-17-5-4-14(22)9-16(17)21/h4-5,8-9,12,15H,6-7,10-11H2,1-3H3,(H,24,29).
What are the key properties of N-(2-bromo-4-fluorophenyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide?
N-(2-bromo-4-fluorophenyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide has a molecular weight of 483.41 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-fluorophenyl)-2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]morpholine-4-carbothioamide is sourced from PubChem (CID 3575065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).