(2,6-difluorophenyl)methyl N'-[2-(3,4-dichloro-N-methylanilino)-2-oxoethyl]-N-(4-fluorophenyl)carbamimidothioate

C23H18Cl2F3N3OS — CID 118576927

IUPAC(2,6-difluorophenyl)methyl N'-[2-(3,4-dichloro-N-methylanilino)-2-oxoethyl]-N-(4-fluorophenyl)carbamimidothioate
SMILESCN(C(=O)C/N=C(/Nc1ccc(F)cc1)SCc1c(F)cccc1F)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H18Cl2F3N3OS/c1-31(16-9-10-18(24)19(25)11-16)22(32)12-29-23(30-15-7-5-14(26)6-8-15)33-13-17-20(27)3-2-4-21(17)28/h2-11H,12-13H2,1H3,(H,29,30)
InChIKeyYYEXUFQBXDXUKI-UHFFFAOYSA-N
MW512.38 g/mol
LogP6.78
Rot. Bonds6

About (2,6-difluorophenyl)methyl N'-[2-(3,4-dichloro-N-methylanilino)-2-oxoethyl]-N-(4-fluorophenyl)carbamimidothioate

(2,6-difluorophenyl)methyl N'-[2-(3,4-dichloro-N-methylanilino)-2-oxoethyl]-N-(4-fluorophenyl)carbamimidothioate (PubChem CID 118576927) has the molecular formula C23H18Cl2F3N3OS and a molecular weight of 512.38 g/mol. Its IUPAC name is (2,6-difluorophenyl)methyl N'-[2-(3,4-dichloro-N-methylanilino)-2-oxoethyl]-N-(4-fluorophenyl)carbamimidothioate.

Molecular Properties

Compound Name(2,6-difluorophenyl)methyl N'-[2-(3,4-dichloro-N-methylanilino)-2-oxoethyl]-N-(4-fluorophenyl)carbamimidothioate
PubChem CID118576927
Molecular FormulaC23H18Cl2F3N3OS
Molecular Weight512.38 g/mol
Exact Mass511.05
IUPAC Name(2,6-difluorophenyl)methyl N'-[2-(3,4-dichloro-N-methylanilino)-2-oxoethyl]-N-(4-fluorophenyl)carbamimidothioate
SMILESCN(C(=O)C/N=C(/Nc1ccc(F)cc1)SCc1c(F)cccc1F)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H18Cl2F3N3OS/c1-31(16-9-10-18(24)19(25)11-16)22(32)12-29-23(30-15-7-5-14(26)6-8-15)33-13-17-20(27)3-2-4-21(17)28/h2-11H,12-13H2,1H3,(H,29,30)
InChIKeyYYEXUFQBXDXUKI-UHFFFAOYSA-N
XLogP6.78
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.38
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 2411944
N-cyclopropyl-2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2570175
Acetamide, N-(4-chloro-2-(phenylmethyl)phenyl)-2-((4,5-dihydro-1H-imidazol-2-yl)thio)-N-methyl-, monohydrochloride
CID 3080488
2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 2155438
N-(3,4-dichlorophenyl)-2-[methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]acetamide
CID 24979118
N-(3,4-dichlorophenyl)-2-(2-((4-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)acetamide
CID 135952671
methyl N'-[(2S,3S)-1-[[(2R)-1-(3,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidothioate
CID 137635261
3-(3,4-Dichlorophenyl)-1-(5-methyl-2-thiazolin-2-yl)-1-[3-(trifluoromethyl)phenyl]urea
CID 604332
N-(3,4-dichlorophenyl)-2-[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
CID 135408435
1-Benzyl-3-(3,4-dichlorophenyl)-1-(5-methyl-4,5-dihydrothiazol-2-yl)urea
CID 383615
N-(4-chlorophenyl)-2-[(4E)-4-[(3-fluorophenyl)methylidene]-1-methyl-5-oxoimidazol-2-yl]sulfanylacetamide
CID 1820013
(2Z)-N-(3-chlorophenyl)-3-ethyl-4-oxo-2-{[3-(trifluoromethyl)phenyl]imino}-1,3-thiazinane-6-carboxamide
CID 3140585

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)methyl N'-[2-(3,4-dichloro-N-methylanilino)-2-oxoethyl]-N-(4-fluorophenyl)carbamimidothioate?
The IUPAC name of (2,6-difluorophenyl)methyl N'-[2-(3,4-dichloro-N-methylanilino)-2-oxoethyl]-N-(4-fluorophenyl)carbamimidothioate (CID 118576927) is (2,6-difluorophenyl)methyl N'-[2-(3,4-dichloro-N-methylanilino)-2-oxoethyl]-N-(4-fluorophenyl)carbamimidothioate.
What is the SMILES notation for (2,6-difluorophenyl)methyl N'-[2-(3,4-dichloro-N-methylanilino)-2-oxoethyl]-N-(4-fluorophenyl)carbamimidothioate?
The canonical SMILES for (2,6-difluorophenyl)methyl N'-[2-(3,4-dichloro-N-methylanilino)-2-oxoethyl]-N-(4-fluorophenyl)carbamimidothioate is CN(C(=O)C/N=C(/Nc1ccc(F)cc1)SCc1c(F)cccc1F)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2,6-difluorophenyl)methyl N'-[2-(3,4-dichloro-N-methylanilino)-2-oxoethyl]-N-(4-fluorophenyl)carbamimidothioate?
The InChIKey is YYEXUFQBXDXUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F3N3OS/c1-31(16-9-10-18(24)19(25)11-16)22(32)12-29-23(30-15-7-5-14(26)6-8-15)33-13-17-20(27)3-2-4-21(17)28/h2-11H,12-13H2,1H3,(H,29,30).
What are the key properties of (2,6-difluorophenyl)methyl N'-[2-(3,4-dichloro-N-methylanilino)-2-oxoethyl]-N-(4-fluorophenyl)carbamimidothioate?
(2,6-difluorophenyl)methyl N'-[2-(3,4-dichloro-N-methylanilino)-2-oxoethyl]-N-(4-fluorophenyl)carbamimidothioate has a molecular weight of 512.38 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)methyl N'-[2-(3,4-dichloro-N-methylanilino)-2-oxoethyl]-N-(4-fluorophenyl)carbamimidothioate is sourced from PubChem (CID 118576927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).