2-[(2-acetyl-4-fluorophenoxy)methyl]-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide

C20H22FN3O5S2 — CID 3678645

IUPAC2-[(2-acetyl-4-fluorophenoxy)methyl]-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide
SMILESCC(=O)c1cc(F)ccc1OCC1CN(C(=S)Nc2ccc(S(N)(=O)=O)cc2)CCO1
InChIInChI=1S/C20H22FN3O5S2/c1-13(25)18-10-14(21)2-7-19(18)29-12-16-11-24(8-9-28-16)20(30)23-15-3-5-17(6-4-15)31(22,26)27/h2-7,10,16H,8-9,11-12H2,1H3,(H,23,30)(H2,22,26,27)
InChIKeyCFOWDWCBPAVCCU-UHFFFAOYSA-N
MW467.54 g/mol
LogP2.15
Rot. Bonds6

About 2-[(2-acetyl-4-fluorophenoxy)methyl]-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide

2-[(2-acetyl-4-fluorophenoxy)methyl]-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide (PubChem CID 3678645) has the molecular formula C20H22FN3O5S2 and a molecular weight of 467.54 g/mol. Its IUPAC name is 2-[(2-acetyl-4-fluorophenoxy)methyl]-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide.

Molecular Properties

Compound Name2-[(2-acetyl-4-fluorophenoxy)methyl]-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide
PubChem CID3678645
Molecular FormulaC20H22FN3O5S2
Molecular Weight467.54 g/mol
Exact Mass467.10
IUPAC Name2-[(2-acetyl-4-fluorophenoxy)methyl]-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide
SMILESCC(=O)c1cc(F)ccc1OCC1CN(C(=S)Nc2ccc(S(N)(=O)=O)cc2)CCO1
InChIInChI=1S/C20H22FN3O5S2/c1-13(25)18-10-14(21)2-7-19(18)29-12-16-11-24(8-9-28-16)20(30)23-15-3-5-17(6-4-15)31(22,26)27/h2-7,10,16H,8-9,11-12H2,1H3,(H,23,30)(H2,22,26,27)
InChIKeyCFOWDWCBPAVCCU-UHFFFAOYSA-N
XLogP2.15
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-2-(4-methylphenyl)sulfonylethanone
CID 5154703
1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholine-4-carbonyl]cyclopropane-1-carboxamide
CID 3601027
[(2R)-1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-1-oxopropan-2-yl] N-phenylcarbamate
CID 74224503
1-[2-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-5-fluorophenyl]ethanone
CID 3311022
2-[[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholine-4-carbonyl]amino]ethyl 2-methylprop-2-enoate
CID 3857212
1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-4-(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 74228782
5-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholine-4-carbonyl]-2-chlorobenzenesulfonamide
CID 3528098
N-[[(2R)-4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3,4-dimethoxy-N-(2-methylpropyl)benzamide
CID 93338959
1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(2-chloro-3,4-dimethoxyphenyl)prop-2-en-1-one
CID 3821360
1-[2-[[4-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]morpholin-2-yl]methoxy]-5-fluorophenyl]ethanone
CID 3447691
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide
CID 3866777
N-(cyclopropylmethyl)-N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-2-methoxybenzamide
CID 46060412

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetyl-4-fluorophenoxy)methyl]-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide?
The IUPAC name of 2-[(2-acetyl-4-fluorophenoxy)methyl]-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide (CID 3678645) is 2-[(2-acetyl-4-fluorophenoxy)methyl]-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide.
What is the SMILES notation for 2-[(2-acetyl-4-fluorophenoxy)methyl]-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide?
The canonical SMILES for 2-[(2-acetyl-4-fluorophenoxy)methyl]-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide is CC(=O)c1cc(F)ccc1OCC1CN(C(=S)Nc2ccc(S(N)(=O)=O)cc2)CCO1.
What is the InChIKey of 2-[(2-acetyl-4-fluorophenoxy)methyl]-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide?
The InChIKey is CFOWDWCBPAVCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O5S2/c1-13(25)18-10-14(21)2-7-19(18)29-12-16-11-24(8-9-28-16)20(30)23-15-3-5-17(6-4-15)31(22,26)27/h2-7,10,16H,8-9,11-12H2,1H3,(H,23,30)(H2,22,26,27).
What are the key properties of 2-[(2-acetyl-4-fluorophenoxy)methyl]-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide?
2-[(2-acetyl-4-fluorophenoxy)methyl]-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide has a molecular weight of 467.54 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetyl-4-fluorophenoxy)methyl]-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide is sourced from PubChem (CID 3678645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).