4-methoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide

C24H23N3O3S — CID 17233680

IUPAC4-methoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCc3ccccc3)cc2)cc1
InChIInChI=1S/C24H23N3O3S/c1-30-21-14-8-18(9-15-21)23(29)27-24(31)26-20-12-10-19(11-13-20)25-22(28)16-7-17-5-3-2-4-6-17/h2-6,8-15H,7,16H2,1H3,(H,25,28)(H2,26,27,29,31)
InChIKeyQPTMCYQERKYRGO-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.39
Rot. Bonds7

About 4-methoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide

4-methoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 17233680) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 4-methoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID17233680
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name4-methoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCc3ccccc3)cc2)cc1
InChIInChI=1S/C24H23N3O3S/c1-30-21-14-8-18(9-15-21)23(29)27-24(31)26-20-12-10-19(11-13-20)25-22(28)16-7-17-5-3-2-4-6-17/h2-6,8-15H,7,16H2,1H3,(H,25,28)(H2,26,27,29,31)
InChIKeyQPTMCYQERKYRGO-UHFFFAOYSA-N
XLogP4.39
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.39
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

4-methyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233692
N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide
CID 17233696
3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17233671
methyl 4-(3-phenylpropanoylcarbamothioylamino)benzoate
CID 4628169
N-[(4-acetamidophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956797
4-(2-ethoxyethoxy)-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17223231
N-(phenylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 4956814
N-(2-methoxyphenyl)-4-[3-(4-methoxyphenyl)propanoylamino]benzamide
CID 7929170
4-phenylmethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779889
3,5-dinitro-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233673
N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 17233679
4-fluoro-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067103

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-methoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide (CID 17233680) is 4-methoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-methoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide is COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCc3ccccc3)cc2)cc1.
What is the InChIKey of 4-methoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is QPTMCYQERKYRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-30-21-14-8-18(9-15-21)23(29)27-24(31)26-20-12-10-19(11-13-20)25-22(28)16-7-17-5-3-2-4-6-17/h2-6,8-15H,7,16H2,1H3,(H,25,28)(H2,26,27,29,31).
What are the key properties of 4-methoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide?
4-methoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 433.53 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17233680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).