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

C26H29N3O2S — CID 10321405

IUPACN-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-phenylbenzamide
SMILESCN(CCOCCNC(=S)NC(=O)c1ccc(-c2ccccc2)cc1)Cc1ccccc1
InChIInChI=1S/C26H29N3O2S/c1-29(20-21-8-4-2-5-9-21)17-19-31-18-16-27-26(32)28-25(30)24-14-12-23(13-15-24)22-10-6-3-7-11-22/h2-15H,16-20H2,1H3,(H2,27,28,30,32)
InChIKeyZBLLEFQVHGEIDU-UHFFFAOYSA-N
MW447.60 g/mol
LogP4.11
Rot. Bonds10

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

N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-phenylbenzamide (PubChem CID 10321405) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-phenylbenzamide
PubChem CID10321405
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC NameN-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-phenylbenzamide
SMILESCN(CCOCCNC(=S)NC(=O)c1ccc(-c2ccccc2)cc1)Cc1ccccc1
InChIInChI=1S/C26H29N3O2S/c1-29(20-21-8-4-2-5-9-21)17-19-31-18-16-27-26(32)28-25(30)24-14-12-23(13-15-24)22-10-6-3-7-11-22/h2-15H,16-20H2,1H3,(H2,27,28,30,32)
InChIKeyZBLLEFQVHGEIDU-UHFFFAOYSA-N
XLogP4.11
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 54.11
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]-4-phenylbenzamide?
The IUPAC name of N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-phenylbenzamide (CID 10321405) is N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-phenylbenzamide.
What is the SMILES notation for N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-phenylbenzamide?
The canonical SMILES for N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-phenylbenzamide is CN(CCOCCNC(=S)NC(=O)c1ccc(-c2ccccc2)cc1)Cc1ccccc1.
What is the InChIKey of N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-phenylbenzamide?
The InChIKey is ZBLLEFQVHGEIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-29(20-21-8-4-2-5-9-21)17-19-31-18-16-27-26(32)28-25(30)24-14-12-23(13-15-24)22-10-6-3-7-11-22/h2-15H,16-20H2,1H3,(H2,27,28,30,32).
What are the key properties of N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-phenylbenzamide?
N-[2-[2-[benzyl(methyl)amino]ethoxy]ethylcarbamothioyl]-4-phenylbenzamide has a molecular weight of 447.60 g/mol, XLogP of 4.11, 10 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-phenylbenzamide is sourced from PubChem (CID 10321405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).