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

C23H21N3O3S — CID 17231611

IUPAC3-methyl-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide
SMILESCc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)COc3ccccc3)c2)c1
InChIInChI=1S/C23H21N3O3S/c1-16-7-5-8-17(13-16)22(28)26-23(30)25-19-10-6-9-18(14-19)24-21(27)15-29-20-11-3-2-4-12-20/h2-14H,15H2,1H3,(H,24,27)(H2,25,26,28,30)
InChIKeyPVPYRCYLXOCNHJ-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.14
Rot. Bonds6

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

3-methyl-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide (PubChem CID 17231611) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 3-methyl-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide
PubChem CID17231611
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name3-methyl-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide
SMILESCc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)COc3ccccc3)c2)c1
InChIInChI=1S/C23H21N3O3S/c1-16-7-5-8-17(13-16)22(28)26-23(30)25-19-10-6-9-18(14-19)24-21(27)15-29-20-11-3-2-4-12-20/h2-14H,15H2,1H3,(H,24,27)(H2,25,26,28,30)
InChIKeyPVPYRCYLXOCNHJ-UHFFFAOYSA-N
XLogP4.14
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide
CID 769592
N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17231715
3-ethoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 883436
3-bromo-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17231683
2-fluoro-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17231666
3-methoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 882848
3-[[2-(4-methylphenoxy)acetyl]amino]-N-(3-methylphenyl)benzamide
CID 26164547
3-phenylmethoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779899
3-[(4-ethoxybenzoyl)carbamothioylamino]-N-(3-methylphenyl)benzamide
CID 26164999
N-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]-2-phenoxyacetamide
CID 17231339
2-(3-methylphenoxy)-N-(3-methylphenyl)acetamide
CID 2787094
N-[3-[[2-(3,5-dimethylphenoxy)acetyl]amino]phenyl]benzamide
CID 1316241

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-methyl-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide (CID 17231611) is 3-methyl-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-methyl-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-methyl-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide is Cc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)COc3ccccc3)c2)c1.
What is the InChIKey of 3-methyl-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide?
The InChIKey is PVPYRCYLXOCNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-16-7-5-8-17(13-16)22(28)26-23(30)25-19-10-6-9-18(14-19)24-21(27)15-29-20-11-3-2-4-12-20/h2-14H,15H2,1H3,(H,24,27)(H2,25,26,28,30).
What are the key properties of 3-methyl-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide?
3-methyl-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide has a molecular weight of 419.51 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17231611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).