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

C21H27N3O2S — CID 10091498

IUPACN-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)NCCOCCN(C)Cc2ccccc2)cc1
InChIInChI=1S/C21H27N3O2S/c1-17-8-10-19(11-9-17)20(25)23-21(27)22-12-14-26-15-13-24(2)16-18-6-4-3-5-7-18/h3-11H,12-16H2,1-2H3,(H2,22,23,25,27)
InChIKeyAPEXWSYWURSQFH-UHFFFAOYSA-N
MW385.53 g/mol
LogP2.75
Rot. Bonds9

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

N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-methylbenzamide (PubChem CID 10091498) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-methylbenzamide
PubChem CID10091498
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC NameN-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)NCCOCCN(C)Cc2ccccc2)cc1
InChIInChI=1S/C21H27N3O2S/c1-17-8-10-19(11-9-17)20(25)23-21(27)22-12-14-26-15-13-24(2)16-18-6-4-3-5-7-18/h3-11H,12-16H2,1-2H3,(H2,22,23,25,27)
InChIKeyAPEXWSYWURSQFH-UHFFFAOYSA-N
XLogP2.75
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 52.75
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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Related Compounds

Benzamide, N-[(cyclohexylamino)thioxomethyl]-
CID 895546
N-(benzylcarbamothioyl)-2-methylbenzamide
CID 854364
N-[(2-phenylethylamino)-sulfanylidenemethyl]benzamide
CID 692092
4-methyl-N-(pyrrolidine-1-carbothioyl)benzamide
CID 797439
N-(2,6-dimethylmorpholine-4-carbothioyl)benzamide
CID 2908732
N-Benzoyl-N'-(tetrahydro-2-furanylmethyl)thiourea
CID 2909272
N-(benzylcarbamothioyl)benzamide
CID 700976
N-(azepane-1-carbothioyl)-4-methylbenzamide
CID 909216
N-[cyclohexyl(methyl)carbamothioyl]benzamide
CID 1792233
N-[cyclohexyl(methyl)carbamothioyl]-4-methylbenzamide
CID 1792243
methyl N-{[(4-tert-butylbenzoyl)amino]carbonothioyl}glycinate
CID 2218779
4-tert-butyl-N-(2-methoxyethylcarbamothioyl)benzamide
CID 2239443

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-methylbenzamide?
The IUPAC name of N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-methylbenzamide (CID 10091498) is N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)NCCOCCN(C)Cc2ccccc2)cc1.
What is the InChIKey of N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-methylbenzamide?
The InChIKey is APEXWSYWURSQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-17-8-10-19(11-9-17)20(25)23-21(27)22-12-14-26-15-13-24(2)16-18-6-4-3-5-7-18/h3-11H,12-16H2,1-2H3,(H2,22,23,25,27).
What are the key properties of N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-methylbenzamide?
N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-methylbenzamide has a molecular weight of 385.53 g/mol, XLogP of 2.75, 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]-4-methylbenzamide is sourced from PubChem (CID 10091498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).