N-[C-(4-methoxyphenyl)-N-phenacylcarbonimidoyl]morpholine-4-carbothioamide

C21H23N3O3S — CID 10548842

IUPACN-[C-(4-methoxyphenyl)-N-phenacylcarbonimidoyl]morpholine-4-carbothioamide
SMILESCOc1ccc(/C(=N/CC(=O)c2ccccc2)NC(=S)N2CCOCC2)cc1
InChIInChI=1S/C21H23N3O3S/c1-26-18-9-7-17(8-10-18)20(23-21(28)24-11-13-27-14-12-24)22-15-19(25)16-5-3-2-4-6-16/h2-10H,11-15H2,1H3,(H,22,23,28)
InChIKeyVPNNEHDBJXZFEX-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.53
Rot. Bonds5

About N-[C-(4-methoxyphenyl)-N-phenacylcarbonimidoyl]morpholine-4-carbothioamide

N-[C-(4-methoxyphenyl)-N-phenacylcarbonimidoyl]morpholine-4-carbothioamide (PubChem CID 10548842) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[C-(4-methoxyphenyl)-N-phenacylcarbonimidoyl]morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-[C-(4-methoxyphenyl)-N-phenacylcarbonimidoyl]morpholine-4-carbothioamide
PubChem CID10548842
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-[C-(4-methoxyphenyl)-N-phenacylcarbonimidoyl]morpholine-4-carbothioamide
SMILESCOc1ccc(/C(=N/CC(=O)c2ccccc2)NC(=S)N2CCOCC2)cc1
InChIInChI=1S/C21H23N3O3S/c1-26-18-9-7-17(8-10-18)20(23-21(28)24-11-13-27-14-12-24)22-15-19(25)16-5-3-2-4-6-16/h2-10H,11-15H2,1H3,(H,22,23,28)
InChIKeyVPNNEHDBJXZFEX-UHFFFAOYSA-N
XLogP2.53
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-(2-(benzyl(methyl)amino)ethoxy)ethylcarbamothioyl)-4-methoxybenzamide
CID 10363687
4-methoxy-N-(morpholine-4-carbothioyl)benzamide
CID 871129
N-[(2,6-dimethyl-4-morpholinyl)carbonothioyl]-4-methoxybenzamide
CID 2929133
Benzamidine, 4-trifluoromethoxy-N-(2-methoxy-2-oxoethyl)-N'-morpholinocarbothioyl-
CID 5368015
N-(morpholin-4-ylcarbonothioyl)-4-propoxybenzamide
CID 1986966
Benzamidine, 4-methoxy-N-(2-t-butoxy-2-oxoethyl)-N'-morpholinothiocarbonyl-
CID 5368050
Benzamidine, 4-methoxy-N-(2-benzyloxy-2-oxoethyl)-N'-morpholinothiocarbonyl-
CID 5368346
Benzamidine, 4-methoxy-N-(2-methoxy-2-oxoethyl)-N'-piperidinocarbothioyl-
CID 5372117
4-Morpholinecarbothioamide,N-[a-(2-methoxy-2-oxo-ethylamino)-4-methoxybenzylidene]-
CID 5379336
[7-amino-2-(4-methoxyphenyl)-1-methyl-6-morpholin-4-yl-2H-purin-8-yl]-(2-methylphenyl)methanone
CID 69526962
N-[(2R,6S)-2,6-dimethylmorpholine-4-carbothioyl]-4-methoxybenzamide
CID 892707
N-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-4-methoxybenzamide
CID 892708

Frequently Asked Questions

What is the IUPAC name of N-[C-(4-methoxyphenyl)-N-phenacylcarbonimidoyl]morpholine-4-carbothioamide?
The IUPAC name of N-[C-(4-methoxyphenyl)-N-phenacylcarbonimidoyl]morpholine-4-carbothioamide (CID 10548842) is N-[C-(4-methoxyphenyl)-N-phenacylcarbonimidoyl]morpholine-4-carbothioamide.
What is the SMILES notation for N-[C-(4-methoxyphenyl)-N-phenacylcarbonimidoyl]morpholine-4-carbothioamide?
The canonical SMILES for N-[C-(4-methoxyphenyl)-N-phenacylcarbonimidoyl]morpholine-4-carbothioamide is COc1ccc(/C(=N/CC(=O)c2ccccc2)NC(=S)N2CCOCC2)cc1.
What is the InChIKey of N-[C-(4-methoxyphenyl)-N-phenacylcarbonimidoyl]morpholine-4-carbothioamide?
The InChIKey is VPNNEHDBJXZFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-26-18-9-7-17(8-10-18)20(23-21(28)24-11-13-27-14-12-24)22-15-19(25)16-5-3-2-4-6-16/h2-10H,11-15H2,1H3,(H,22,23,28).
What are the key properties of N-[C-(4-methoxyphenyl)-N-phenacylcarbonimidoyl]morpholine-4-carbothioamide?
N-[C-(4-methoxyphenyl)-N-phenacylcarbonimidoyl]morpholine-4-carbothioamide has a molecular weight of 397.50 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C-(4-methoxyphenyl)-N-phenacylcarbonimidoyl]morpholine-4-carbothioamide is sourced from PubChem (CID 10548842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).