N'-[4-[2-(3,4-dichlorophenyl)sulfanylacetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

C20H22Cl2N2OS — CID 135362961

IUPACN'-[4-[2-(3,4-dichlorophenyl)sulfanylacetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(C(=O)CSc2ccc(Cl)c(Cl)c2)cc1C
InChIInChI=1S/C20H22Cl2N2OS/c1-5-24(4)12-23-19-9-13(2)16(8-14(19)3)20(25)11-26-15-6-7-17(21)18(22)10-15/h6-10,12H,5,11H2,1-4H3/b23-12+
InChIKeyVJAOYBOUNJMIQY-FSJBWODESA-N
MW409.38 g/mol
LogP6.20
Rot. Bonds7

About N'-[4-[2-(3,4-dichlorophenyl)sulfanylacetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[4-[2-(3,4-dichlorophenyl)sulfanylacetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 135362961) has the molecular formula C20H22Cl2N2OS and a molecular weight of 409.38 g/mol. Its IUPAC name is N'-[4-[2-(3,4-dichlorophenyl)sulfanylacetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[2-(3,4-dichlorophenyl)sulfanylacetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID135362961
Molecular FormulaC20H22Cl2N2OS
Molecular Weight409.38 g/mol
Exact Mass408.08
IUPAC NameN'-[4-[2-(3,4-dichlorophenyl)sulfanylacetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(C(=O)CSc2ccc(Cl)c(Cl)c2)cc1C
InChIInChI=1S/C20H22Cl2N2OS/c1-5-24(4)12-23-19-9-13(2)16(8-14(19)3)20(25)11-26-15-6-7-17(21)18(22)10-15/h6-10,12H,5,11H2,1-4H3/b23-12+
InChIKeyVJAOYBOUNJMIQY-FSJBWODESA-N
XLogP6.20
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.38
LogP ≤ 56.20
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'-[4-[2-(3,4-dichlorophenyl)sulfanylacetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-[2-(3,4-dichlorophenyl)sulfanylacetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (CID 135362961) is N'-[4-[2-(3,4-dichlorophenyl)sulfanylacetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-[2-(3,4-dichlorophenyl)sulfanylacetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-[2-(3,4-dichlorophenyl)sulfanylacetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(C(=O)CSc2ccc(Cl)c(Cl)c2)cc1C.
What is the InChIKey of N'-[4-[2-(3,4-dichlorophenyl)sulfanylacetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is VJAOYBOUNJMIQY-FSJBWODESA-N. The full InChI is InChI=1S/C20H22Cl2N2OS/c1-5-24(4)12-23-19-9-13(2)16(8-14(19)3)20(25)11-26-15-6-7-17(21)18(22)10-15/h6-10,12H,5,11H2,1-4H3/b23-12+.
What are the key properties of N'-[4-[2-(3,4-dichlorophenyl)sulfanylacetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-[2-(3,4-dichlorophenyl)sulfanylacetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 409.38 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[2-(3,4-dichlorophenyl)sulfanylacetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 135362961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).