N-[[3-[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenoxy]phenyl]-methyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide

C24H31N3O3S — CID 146546070

IUPACN-[[3-[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenoxy]phenyl]-methyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2cccc(S(C)(=O)=NC(=O)C3CCC3)c2)cc1C
InChIInChI=1S/C24H31N3O3S/c1-6-27(4)16-25-22-13-18(3)23(14-17(22)2)30-20-11-8-12-21(15-20)31(5,29)26-24(28)19-9-7-10-19/h8,11-16,19H,6-7,9-10H2,1-5H3/b25-16+
InChIKeyQFHHUIJLWQTNGV-PCLIKHOPSA-N
MW441.60 g/mol
LogP5.49
Rot. Bonds7

About N-[[3-[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenoxy]phenyl]-methyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide

N-[[3-[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenoxy]phenyl]-methyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide (PubChem CID 146546070) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is N-[[3-[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenoxy]phenyl]-methyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[3-[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenoxy]phenyl]-methyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide
PubChem CID146546070
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC NameN-[[3-[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenoxy]phenyl]-methyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2cccc(S(C)(=O)=NC(=O)C3CCC3)c2)cc1C
InChIInChI=1S/C24H31N3O3S/c1-6-27(4)16-25-22-13-18(3)23(14-17(22)2)30-20-11-8-12-21(15-20)31(5,29)26-24(28)19-9-7-10-19/h8,11-16,19H,6-7,9-10H2,1-5H3/b25-16+
InChIKeyQFHHUIJLWQTNGV-PCLIKHOPSA-N
XLogP5.49
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 55.49
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'}

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Related Compounds

N-ethyl-N'-[4-[4-fluoro-3-(1,1,2,2-tetrafluoroethylsulfanyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 90358294
N'-[2,5-dimethyl-4-[3-(1,1,2,2-tetrafluoroethylsulfanyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
CID 90358542
N'-[2,5-dimethyl-4-[3-(2,2,2-trifluoroethylsulfanyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
CID 117834584
N'-[2,5-dimethyl-4-[3-(1,1,2,2,2-pentafluoroethylsulfanyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
CID 117834848
N'-[4-[3-(difluoromethylsulfanyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 117834876
N'-[2,5-dimethyl-4-[3-(2,2,3,3-tetrafluoropropylsulfanyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
CID 117834890
N'-[2,5-dimethyl-4-[3-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
CID 135381004
N'-[2,5-dimethyl-4-[3-[S-methyl-N-(2,2,2-trifluoroethyl)sulfonimidoyl]phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
CID 135381153
N'-[2,5-dimethyl-4-[3-[S-methyl-N-(trifluoromethyl)sulfonimidoyl]phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
CID 135382563
N'-[2,5-dimethyl-4-[3-(trifluoromethylsulfonimidoyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
CID 146546095
N'-[2,5-dimethyl-4-[3-(1,2,2,2-tetrafluoroethylsulfanyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
CID 149669478
N'-[2,5-dimethyl-4-[3-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)sulfanylphenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
CID 154037256

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenoxy]phenyl]-methyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide?
The IUPAC name of N-[[3-[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenoxy]phenyl]-methyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide (CID 146546070) is N-[[3-[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenoxy]phenyl]-methyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide.
What is the SMILES notation for N-[[3-[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenoxy]phenyl]-methyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide?
The canonical SMILES for N-[[3-[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenoxy]phenyl]-methyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide is CCN(C)/C=N/c1cc(C)c(Oc2cccc(S(C)(=O)=NC(=O)C3CCC3)c2)cc1C.
What is the InChIKey of N-[[3-[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenoxy]phenyl]-methyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide?
The InChIKey is QFHHUIJLWQTNGV-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-6-27(4)16-25-22-13-18(3)23(14-17(22)2)30-20-11-8-12-21(15-20)31(5,29)26-24(28)19-9-7-10-19/h8,11-16,19H,6-7,9-10H2,1-5H3/b25-16+.
What are the key properties of N-[[3-[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenoxy]phenyl]-methyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide?
N-[[3-[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenoxy]phenyl]-methyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide has a molecular weight of 441.60 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenoxy]phenyl]-methyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide is sourced from PubChem (CID 146546070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).