N'-[2,5-dimethyl-4-[4-(4-methylsulfanylphenyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide

C25H28N2OS — CID 68598189

IUPACN'-[2,5-dimethyl-4-[4-(4-methylsulfanylphenyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2ccc(-c3ccc(SC)cc3)cc2)cc1C
InChIInChI=1S/C25H28N2OS/c1-6-27(4)17-26-24-15-19(3)25(16-18(24)2)28-22-11-7-20(8-12-22)21-9-13-23(29-5)14-10-21/h7-17H,6H2,1-5H3/b26-17+
InChIKeyNUNNNFQRJONBMW-YZSQISJMSA-N
MW404.58 g/mol
LogP7.10
Rot. Bonds7

About N'-[2,5-dimethyl-4-[4-(4-methylsulfanylphenyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide

N'-[2,5-dimethyl-4-[4-(4-methylsulfanylphenyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 68598189) has the molecular formula C25H28N2OS and a molecular weight of 404.58 g/mol. Its IUPAC name is N'-[2,5-dimethyl-4-[4-(4-methylsulfanylphenyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[2,5-dimethyl-4-[4-(4-methylsulfanylphenyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID68598189
Molecular FormulaC25H28N2OS
Molecular Weight404.58 g/mol
Exact Mass404.19
IUPAC NameN'-[2,5-dimethyl-4-[4-(4-methylsulfanylphenyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2ccc(-c3ccc(SC)cc3)cc2)cc1C
InChIInChI=1S/C25H28N2OS/c1-6-27(4)17-26-24-15-19(3)25(16-18(24)2)28-22-11-7-20(8-12-22)21-9-13-23(29-5)14-10-21/h7-17H,6H2,1-5H3/b26-17+
InChIKeyNUNNNFQRJONBMW-YZSQISJMSA-N
XLogP7.10
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.58
LogP ≤ 57.10
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N'-[2,5-dimethyl-4-[4-(4-methylsulfanylphenyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2,5-dimethyl-4-[4-(4-methylsulfanylphenyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide (CID 68598189) is N'-[2,5-dimethyl-4-[4-(4-methylsulfanylphenyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2,5-dimethyl-4-[4-(4-methylsulfanylphenyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2,5-dimethyl-4-[4-(4-methylsulfanylphenyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Oc2ccc(-c3ccc(SC)cc3)cc2)cc1C.
What is the InChIKey of N'-[2,5-dimethyl-4-[4-(4-methylsulfanylphenyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is NUNNNFQRJONBMW-YZSQISJMSA-N. The full InChI is InChI=1S/C25H28N2OS/c1-6-27(4)17-26-24-15-19(3)25(16-18(24)2)28-22-11-7-20(8-12-22)21-9-13-23(29-5)14-10-21/h7-17H,6H2,1-5H3/b26-17+.
What are the key properties of N'-[2,5-dimethyl-4-[4-(4-methylsulfanylphenyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide?
N'-[2,5-dimethyl-4-[4-(4-methylsulfanylphenyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 404.58 g/mol, XLogP of 7.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,5-dimethyl-4-[4-(4-methylsulfanylphenyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 68598189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).