N-ethylsulfanyl-2-[(3-methoxypropylamino)-(2-methyl-4-methylsulfanylphenyl)methyl]-N-methylaniline

C22H32N2OS2 — CID 144921825

IUPACN-ethylsulfanyl-2-[(3-methoxypropylamino)-(2-methyl-4-methylsulfanylphenyl)methyl]-N-methylaniline
SMILESCCSN(C)c1ccccc1C(NCCCOC)c1ccc(SC)cc1C
InChIInChI=1S/C22H32N2OS2/c1-6-27-24(3)21-11-8-7-10-20(21)22(23-14-9-15-25-4)19-13-12-18(26-5)16-17(19)2/h7-8,10-13,16,22-23H,6,9,14-15H2,1-5H3
InChIKeyFPTSQKHLBXRNHN-UHFFFAOYSA-N
MW404.65 g/mol
LogP5.54
Rot. Bonds11

About N-ethylsulfanyl-2-[(3-methoxypropylamino)-(2-methyl-4-methylsulfanylphenyl)methyl]-N-methylaniline

N-ethylsulfanyl-2-[(3-methoxypropylamino)-(2-methyl-4-methylsulfanylphenyl)methyl]-N-methylaniline (PubChem CID 144921825) has the molecular formula C22H32N2OS2 and a molecular weight of 404.65 g/mol. Its IUPAC name is N-ethylsulfanyl-2-[(3-methoxypropylamino)-(2-methyl-4-methylsulfanylphenyl)methyl]-N-methylaniline.

Molecular Properties

Compound NameN-ethylsulfanyl-2-[(3-methoxypropylamino)-(2-methyl-4-methylsulfanylphenyl)methyl]-N-methylaniline
PubChem CID144921825
Molecular FormulaC22H32N2OS2
Molecular Weight404.65 g/mol
Exact Mass404.20
IUPAC NameN-ethylsulfanyl-2-[(3-methoxypropylamino)-(2-methyl-4-methylsulfanylphenyl)methyl]-N-methylaniline
SMILESCCSN(C)c1ccccc1C(NCCCOC)c1ccc(SC)cc1C
InChIInChI=1S/C22H32N2OS2/c1-6-27-24(3)21-11-8-7-10-20(21)22(23-14-9-15-25-4)19-13-12-18(26-5)16-17(19)2/h7-8,10-13,16,22-23H,6,9,14-15H2,1-5H3
InChIKeyFPTSQKHLBXRNHN-UHFFFAOYSA-N
XLogP5.54
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.65
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethylsulfanyl-2-[(3-methoxypropylamino)-(2-methyl-4-methylsulfanylphenyl)methyl]-N-methylaniline?
The IUPAC name of N-ethylsulfanyl-2-[(3-methoxypropylamino)-(2-methyl-4-methylsulfanylphenyl)methyl]-N-methylaniline (CID 144921825) is N-ethylsulfanyl-2-[(3-methoxypropylamino)-(2-methyl-4-methylsulfanylphenyl)methyl]-N-methylaniline.
What is the SMILES notation for N-ethylsulfanyl-2-[(3-methoxypropylamino)-(2-methyl-4-methylsulfanylphenyl)methyl]-N-methylaniline?
The canonical SMILES for N-ethylsulfanyl-2-[(3-methoxypropylamino)-(2-methyl-4-methylsulfanylphenyl)methyl]-N-methylaniline is CCSN(C)c1ccccc1C(NCCCOC)c1ccc(SC)cc1C.
What is the InChIKey of N-ethylsulfanyl-2-[(3-methoxypropylamino)-(2-methyl-4-methylsulfanylphenyl)methyl]-N-methylaniline?
The InChIKey is FPTSQKHLBXRNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2OS2/c1-6-27-24(3)21-11-8-7-10-20(21)22(23-14-9-15-25-4)19-13-12-18(26-5)16-17(19)2/h7-8,10-13,16,22-23H,6,9,14-15H2,1-5H3.
What are the key properties of N-ethylsulfanyl-2-[(3-methoxypropylamino)-(2-methyl-4-methylsulfanylphenyl)methyl]-N-methylaniline?
N-ethylsulfanyl-2-[(3-methoxypropylamino)-(2-methyl-4-methylsulfanylphenyl)methyl]-N-methylaniline has a molecular weight of 404.65 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylsulfanyl-2-[(3-methoxypropylamino)-(2-methyl-4-methylsulfanylphenyl)methyl]-N-methylaniline is sourced from PubChem (CID 144921825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).