N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-3,4-dichlorobenzamide

C20H23Cl2N3O2S — CID 10478397

IUPACN-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-3,4-dichlorobenzamide
SMILESCN(CCOCCNC(=S)NC(=O)c1ccc(Cl)c(Cl)c1)Cc1ccccc1
InChIInChI=1S/C20H23Cl2N3O2S/c1-25(14-15-5-3-2-4-6-15)10-12-27-11-9-23-20(28)24-19(26)16-7-8-17(21)18(22)13-16/h2-8,13H,9-12,14H2,1H3,(H2,23,24,26,28)
InChIKeyXRBNRPQFWXMTTE-UHFFFAOYSA-N
MW440.40 g/mol
LogP3.75
Rot. Bonds9

About N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-3,4-dichlorobenzamide

N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-3,4-dichlorobenzamide (PubChem CID 10478397) has the molecular formula C20H23Cl2N3O2S and a molecular weight of 440.40 g/mol. Its IUPAC name is N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-3,4-dichlorobenzamide
PubChem CID10478397
Molecular FormulaC20H23Cl2N3O2S
Molecular Weight440.40 g/mol
Exact Mass439.09
IUPAC NameN-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-3,4-dichlorobenzamide
SMILESCN(CCOCCNC(=S)NC(=O)c1ccc(Cl)c(Cl)c1)Cc1ccccc1
InChIInChI=1S/C20H23Cl2N3O2S/c1-25(14-15-5-3-2-4-6-15)10-12-27-11-9-23-20(28)24-19(26)16-7-8-17(21)18(22)13-16/h2-8,13H,9-12,14H2,1H3,(H2,23,24,26,28)
InChIKeyXRBNRPQFWXMTTE-UHFFFAOYSA-N
XLogP3.75
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-3,4-dichlorobenzamide?
The IUPAC name of N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-3,4-dichlorobenzamide (CID 10478397) is N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-3,4-dichlorobenzamide.
What is the SMILES notation for N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-3,4-dichlorobenzamide?
The canonical SMILES for N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-3,4-dichlorobenzamide is CN(CCOCCNC(=S)NC(=O)c1ccc(Cl)c(Cl)c1)Cc1ccccc1.
What is the InChIKey of N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-3,4-dichlorobenzamide?
The InChIKey is XRBNRPQFWXMTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O2S/c1-25(14-15-5-3-2-4-6-15)10-12-27-11-9-23-20(28)24-19(26)16-7-8-17(21)18(22)13-16/h2-8,13H,9-12,14H2,1H3,(H2,23,24,26,28).
What are the key properties of N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-3,4-dichlorobenzamide?
N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-3,4-dichlorobenzamide has a molecular weight of 440.40 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-3,4-dichlorobenzamide is sourced from PubChem (CID 10478397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).