3,4-dimethoxy-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide

C24H23N3O4S — CID 1255847

IUPAC3,4-dimethoxy-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc1OC
InChIInChI=1S/C24H23N3O4S/c1-30-20-13-8-17(15-21(20)31-2)23(29)27-24(32)26-19-11-9-18(10-12-19)25-22(28)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,25,28)(H2,26,27,29,32)
InChIKeyPZFOUGLLIYYGPJ-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.01
Rot. Bonds7

About 3,4-dimethoxy-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide

3,4-dimethoxy-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide (PubChem CID 1255847) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
PubChem CID1255847
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name3,4-dimethoxy-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc1OC
InChIInChI=1S/C24H23N3O4S/c1-30-20-13-8-17(15-21(20)31-2)23(29)27-24(32)26-19-11-9-18(10-12-19)25-22(28)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,25,28)(H2,26,27,29,32)
InChIKeyPZFOUGLLIYYGPJ-UHFFFAOYSA-N
XLogP4.01
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide
CID 815886
3-bromo-4-methoxy-N-[4-[(2-phenylacetyl)amino]phenyl]benzamide
CID 2236980
N-[(4-iodophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1181777
N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propoxybenzamide
CID 17109659
3-bromo-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 54781616
3-bromo-4-(2-methoxyethoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235893
2-methoxy-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235835
3-bromo-4-(2-methylpropoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235888
3,4-dimethoxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 3384811
3-bromo-4-(3-methylbutoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235882
4-[(3,4-dimethoxybenzoyl)carbamothioylamino]-2-hydroxybenzoic acid
CID 28688479
5-bromo-2-methoxy-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235901

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide (CID 1255847) is 3,4-dimethoxy-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide is COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide?
The InChIKey is PZFOUGLLIYYGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-30-20-13-8-17(15-21(20)31-2)23(29)27-24(32)26-19-11-9-18(10-12-19)25-22(28)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,25,28)(H2,26,27,29,32).
What are the key properties of 3,4-dimethoxy-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide?
3,4-dimethoxy-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide has a molecular weight of 449.53 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 1255847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).