N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide

C25H25N3O3S — CID 46762226

IUPACN-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESCC(=O)N(C)c1cccc(NC(=S)NC(=O)c2ccccc2OCCc2ccccc2)c1
InChIInChI=1S/C25H25N3O3S/c1-18(29)28(2)21-12-8-11-20(17-21)26-25(32)27-24(30)22-13-6-7-14-23(22)31-16-15-19-9-4-3-5-10-19/h3-14,17H,15-16H2,1-2H3,(H2,26,27,30,32)
InChIKeyCGDSEWHHXCQYHU-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.42
Rot. Bonds7

About N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide

N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide (PubChem CID 46762226) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
PubChem CID46762226
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC NameN-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESCC(=O)N(C)c1cccc(NC(=S)NC(=O)c2ccccc2OCCc2ccccc2)c1
InChIInChI=1S/C25H25N3O3S/c1-18(29)28(2)21-12-8-11-20(17-21)26-25(32)27-24(30)22-13-6-7-14-23(22)31-16-15-19-9-4-3-5-10-19/h3-14,17H,15-16H2,1-2H3,(H2,26,27,30,32)
InChIKeyCGDSEWHHXCQYHU-UHFFFAOYSA-N
XLogP4.42
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-propoxybenzamide
CID 46762186
N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628562
N-[[4-(diethylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628362
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628556
N-[[3-(dipropylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 26162678
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-bromobenzamide
CID 46762157
N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628447
N-[(3-acetamidophenyl)carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide
CID 17190001
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-ethoxybenzamide
CID 4926667
N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 46761517
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628345
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17222179

Frequently Asked Questions

What is the IUPAC name of N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The IUPAC name of N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide (CID 46762226) is N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide is CC(=O)N(C)c1cccc(NC(=S)NC(=O)c2ccccc2OCCc2ccccc2)c1.
What is the InChIKey of N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The InChIKey is CGDSEWHHXCQYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-18(29)28(2)21-12-8-11-20(17-21)26-25(32)27-24(30)22-13-6-7-14-23(22)31-16-15-19-9-4-3-5-10-19/h3-14,17H,15-16H2,1-2H3,(H2,26,27,30,32).
What are the key properties of N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide has a molecular weight of 447.56 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide is sourced from PubChem (CID 46762226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).