N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-chlorobenzamide

C20H24ClN3O2S — CID 10431427

IUPACN-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-chlorobenzamide
SMILESCN(CCOCCNC(=S)NC(=O)c1ccc(Cl)cc1)Cc1ccccc1
InChIInChI=1S/C20H24ClN3O2S/c1-24(15-16-5-3-2-4-6-16)12-14-26-13-11-22-20(27)23-19(25)17-7-9-18(21)10-8-17/h2-10H,11-15H2,1H3,(H2,22,23,25,27)
InChIKeyADVZBBJOYBSROZ-UHFFFAOYSA-N
MW405.95 g/mol
LogP3.09
Rot. Bonds9

About N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-chlorobenzamide

N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-chlorobenzamide (PubChem CID 10431427) has the molecular formula C20H24ClN3O2S and a molecular weight of 405.95 g/mol. Its IUPAC name is N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-chlorobenzamide
PubChem CID10431427
Molecular FormulaC20H24ClN3O2S
Molecular Weight405.95 g/mol
Exact Mass405.13
IUPAC NameN-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-chlorobenzamide
SMILESCN(CCOCCNC(=S)NC(=O)c1ccc(Cl)cc1)Cc1ccccc1
InChIInChI=1S/C20H24ClN3O2S/c1-24(15-16-5-3-2-4-6-16)12-14-26-13-11-22-20(27)23-19(25)17-7-9-18(21)10-8-17/h2-10H,11-15H2,1H3,(H2,22,23,25,27)
InChIKeyADVZBBJOYBSROZ-UHFFFAOYSA-N
XLogP3.09
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 53.09
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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Related Compounds

N-benzyl-2-[(4-chlorobenzoyl)carbamothioylamino]-N-methylbenzamide
CID 4937543
N-[4-[benzyl(methyl)amino]but-2-ynyl]-4-chlorobenzamide
CID 71792872
1-[2-[2-[benzyl(methyl)amino]ethoxy]ethyl]-3-[(3-nitrophenyl)methyl]thiourea
CID 87678567
4-chloro-N-(phenacylcarbamothioyl)benzamide
CID 2294592
N-[(2S)-1-[3-[benzyl(methyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 25491544
2-[benzyl(methyl)amino]ethyl N-(4-chlorophenyl)carbamate
CID 24836409
1-[3-[benzyl(methyl)amino]propyl]-3-(4-chlorophenyl)urea
CID 46647437
N-[3-[2-[benzyl(methyl)amino]ethoxy]propylcarbamoyl]-N-sulfanylbenzamide
CID 57080652
N-[4-[benzyl(methyl)amino]-4-oxobutyl]-4-chlorobenzamide
CID 27665840
N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide
CID 134087190
4-[[2-(2,5-dichlorophenoxy)ethyl-methylamino]methyl]-N-methylbenzamide
CID 112797194
N-benzyl-N-methyl-2-(3-phenylpropoxy)ethanamine;oxalic acid
CID 70694657

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-chlorobenzamide?
The IUPAC name of N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-chlorobenzamide (CID 10431427) is N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-chlorobenzamide.
What is the SMILES notation for N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-chlorobenzamide?
The canonical SMILES for N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-chlorobenzamide is CN(CCOCCNC(=S)NC(=O)c1ccc(Cl)cc1)Cc1ccccc1.
What is the InChIKey of N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-chlorobenzamide?
The InChIKey is ADVZBBJOYBSROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2S/c1-24(15-16-5-3-2-4-6-16)12-14-26-13-11-22-20(27)23-19(25)17-7-9-18(21)10-8-17/h2-10H,11-15H2,1H3,(H2,22,23,25,27).
What are the key properties of N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-chlorobenzamide?
N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-chlorobenzamide has a molecular weight of 405.95 g/mol, XLogP of 3.09, 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]-4-chlorobenzamide is sourced from PubChem (CID 10431427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).