N-ethyl-N'-[4-[[(4-fluorophenyl)sulfanyl-methoxyamino]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide

C20H26FN3OS — CID 129076904

IUPACN-ethyl-N'-[4-[[(4-fluorophenyl)sulfanyl-methoxyamino]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(CN(OC)Sc2ccc(F)cc2)cc1C
InChIInChI=1S/C20H26FN3OS/c1-6-23(4)14-22-20-12-15(2)17(11-16(20)3)13-24(25-5)26-19-9-7-18(21)8-10-19/h7-12,14H,6,13H2,1-5H3/b22-14+
InChIKeyXQGUPJWIXMYWJJ-HYARGMPZSA-N
MW375.51 g/mol
LogP5.12
Rot. Bonds8

About N-ethyl-N'-[4-[[(4-fluorophenyl)sulfanyl-methoxyamino]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide

N-ethyl-N'-[4-[[(4-fluorophenyl)sulfanyl-methoxyamino]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide (PubChem CID 129076904) has the molecular formula C20H26FN3OS and a molecular weight of 375.51 g/mol. Its IUPAC name is N-ethyl-N'-[4-[[(4-fluorophenyl)sulfanyl-methoxyamino]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide.

Molecular Properties

Compound NameN-ethyl-N'-[4-[[(4-fluorophenyl)sulfanyl-methoxyamino]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
PubChem CID129076904
Molecular FormulaC20H26FN3OS
Molecular Weight375.51 g/mol
Exact Mass375.18
IUPAC NameN-ethyl-N'-[4-[[(4-fluorophenyl)sulfanyl-methoxyamino]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(CN(OC)Sc2ccc(F)cc2)cc1C
InChIInChI=1S/C20H26FN3OS/c1-6-23(4)14-22-20-12-15(2)17(11-16(20)3)13-24(25-5)26-19-9-7-18(21)8-10-19/h7-12,14H,6,13H2,1-5H3/b22-14+
InChIKeyXQGUPJWIXMYWJJ-HYARGMPZSA-N
XLogP5.12
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[2-fluoro-4-[(4-fluorophenyl)methyl]-5-methylphenyl]-N-methylmethanimidamide
CID 146197682
N'-[2,5-dimethyl-4-[4-(4-methylsulfanylphenyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
CID 68598189
N'-(2,5-dimethylphenyl)-N-ethyl-N-methylmethanimidamide
CID 66796149
N-ethyl-N'-[4-(3-fluoro-4-methylanilino)-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 146197724
N'-[4-[4-(difluoromethylsulfanyl)anilino]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 142322828
N-ethyl-N'-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 58214447
N'-[4-(2,5-dimethylanilino)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 146197726
N'-[2,5-dimethyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]sulfanylphenyl]-N-ethyl-N-methylmethanimidamide
CID 71722739
ethane;N-ethyl-N'-(4-fluoro-2-formylphenyl)-N-methylmethanimidamide
CID 176688125
N'-[4-[2-(2-chloro-5-fluoro-N-methylanilino)acetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 135362603
N'-[5-cyano-3-[(4-fluorophenyl)methyl]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 154647967
N-[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-N-[(2,5-dimethylphenyl)methyl]formamide
CID 146381003

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[4-[[(4-fluorophenyl)sulfanyl-methoxyamino]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide?
The IUPAC name of N-ethyl-N'-[4-[[(4-fluorophenyl)sulfanyl-methoxyamino]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide (CID 129076904) is N-ethyl-N'-[4-[[(4-fluorophenyl)sulfanyl-methoxyamino]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide.
What is the SMILES notation for N-ethyl-N'-[4-[[(4-fluorophenyl)sulfanyl-methoxyamino]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide?
The canonical SMILES for N-ethyl-N'-[4-[[(4-fluorophenyl)sulfanyl-methoxyamino]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(CN(OC)Sc2ccc(F)cc2)cc1C.
What is the InChIKey of N-ethyl-N'-[4-[[(4-fluorophenyl)sulfanyl-methoxyamino]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide?
The InChIKey is XQGUPJWIXMYWJJ-HYARGMPZSA-N. The full InChI is InChI=1S/C20H26FN3OS/c1-6-23(4)14-22-20-12-15(2)17(11-16(20)3)13-24(25-5)26-19-9-7-18(21)8-10-19/h7-12,14H,6,13H2,1-5H3/b22-14+.
What are the key properties of N-ethyl-N'-[4-[[(4-fluorophenyl)sulfanyl-methoxyamino]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide?
N-ethyl-N'-[4-[[(4-fluorophenyl)sulfanyl-methoxyamino]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide has a molecular weight of 375.51 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[4-[[(4-fluorophenyl)sulfanyl-methoxyamino]methyl]-2,5-dimethylphenyl]-N-methylmethanimidamide is sourced from PubChem (CID 129076904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).