benzyl N'-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]-N-(4-fluorophenyl)carbamimidothioate

C25H26FN3O3S — CID 118576920

IUPACbenzyl N'-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]-N-(4-fluorophenyl)carbamimidothioate
SMILESCOc1ccc(N(C)C(=O)C/N=C(/Nc2ccc(F)cc2)SCc2ccccc2)cc1OC
InChIInChI=1S/C25H26FN3O3S/c1-29(21-13-14-22(31-2)23(15-21)32-3)24(30)16-27-25(28-20-11-9-19(26)10-12-20)33-17-18-7-5-4-6-8-18/h4-15H,16-17H2,1-3H3,(H,27,28)
InChIKeyWYFIYYBDJFZWTM-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.21
Rot. Bonds8

About benzyl N'-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]-N-(4-fluorophenyl)carbamimidothioate

benzyl N'-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]-N-(4-fluorophenyl)carbamimidothioate (PubChem CID 118576920) has the molecular formula C25H26FN3O3S and a molecular weight of 467.57 g/mol. Its IUPAC name is benzyl N'-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]-N-(4-fluorophenyl)carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]-N-(4-fluorophenyl)carbamimidothioate
PubChem CID118576920
Molecular FormulaC25H26FN3O3S
Molecular Weight467.57 g/mol
Exact Mass467.17
IUPAC Namebenzyl N'-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]-N-(4-fluorophenyl)carbamimidothioate
SMILESCOc1ccc(N(C)C(=O)C/N=C(/Nc2ccc(F)cc2)SCc2ccccc2)cc1OC
InChIInChI=1S/C25H26FN3O3S/c1-29(21-13-14-22(31-2)23(15-21)32-3)24(30)16-27-25(28-20-11-9-19(26)10-12-20)33-17-18-7-5-4-6-8-18/h4-15H,16-17H2,1-3H3,(H,27,28)
InChIKeyWYFIYYBDJFZWTM-UHFFFAOYSA-N
XLogP5.21
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.21
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'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2,6-difluorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]amino]-6-(3,4-dimethoxy-N-methylanilino)-6-oxohexyl]carbamate
CID 126673470
tert-butyl N-[3-[4-[2-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]imino-2-(4-fluoroanilino)-1-sulfanylethyl]-3,5-difluorophenoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 126673457
methyl 3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoate
CID 115174204
N-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]benzamide
CID 110667730
2-[(2,4-difluorophenyl)carbamothioylamino]-N-(3,4-dimethoxyphenyl)-N-methylacetamide
CID 118577017
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(4-fluorophenyl)acetamide
CID 2282293
N-[4-[benzyl(methyl)amino]phenyl]-3,4-dimethoxybenzamide
CID 112982300
2-[2-[benzyl(methyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111078731
(4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]-N-(phenylcarbamoyl)carbamimidothioate
CID 135706609
2-[[N'-benzyl-N-(3,4-dimethoxyphenyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110044761
N-(4-fluorophenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]acetamide
CID 9434497
2-[benzyl(methyl)amino]-N-(3,4-dimethoxyphenyl)acetamide
CID 8901253

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]-N-(4-fluorophenyl)carbamimidothioate?
The IUPAC name of benzyl N'-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]-N-(4-fluorophenyl)carbamimidothioate (CID 118576920) is benzyl N'-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]-N-(4-fluorophenyl)carbamimidothioate.
What is the SMILES notation for benzyl N'-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]-N-(4-fluorophenyl)carbamimidothioate?
The canonical SMILES for benzyl N'-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]-N-(4-fluorophenyl)carbamimidothioate is COc1ccc(N(C)C(=O)C/N=C(/Nc2ccc(F)cc2)SCc2ccccc2)cc1OC.
What is the InChIKey of benzyl N'-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]-N-(4-fluorophenyl)carbamimidothioate?
The InChIKey is WYFIYYBDJFZWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3S/c1-29(21-13-14-22(31-2)23(15-21)32-3)24(30)16-27-25(28-20-11-9-19(26)10-12-20)33-17-18-7-5-4-6-8-18/h4-15H,16-17H2,1-3H3,(H,27,28).
What are the key properties of benzyl N'-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]-N-(4-fluorophenyl)carbamimidothioate?
benzyl N'-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]-N-(4-fluorophenyl)carbamimidothioate has a molecular weight of 467.57 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]-N-(4-fluorophenyl)carbamimidothioate is sourced from PubChem (CID 118576920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).