4-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid

C25H23N3O4S2 — CID 19317171

IUPAC4-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid
SMILESCC(=O)c1ccc(NC(=S)Nc2cccc(SC(C)C(=O)Nc3ccc(C(=O)O)cc3)c2)cc1
InChIInChI=1S/C25H23N3O4S2/c1-15(29)17-6-10-20(11-7-17)27-25(33)28-21-4-3-5-22(14-21)34-16(2)23(30)26-19-12-8-18(9-13-19)24(31)32/h3-14,16H,1-2H3,(H,26,30)(H,31,32)(H2,27,28,33)
InChIKeyZFBGNYHHHYSZTF-UHFFFAOYSA-N
MW493.61 g/mol
LogP5.52
Rot. Bonds8

About 4-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid

4-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid (PubChem CID 19317171) has the molecular formula C25H23N3O4S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 4-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid
PubChem CID19317171
Molecular FormulaC25H23N3O4S2
Molecular Weight493.61 g/mol
Exact Mass493.11
IUPAC Name4-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid
SMILESCC(=O)c1ccc(NC(=S)Nc2cccc(SC(C)C(=O)Nc3ccc(C(=O)O)cc3)c2)cc1
InChIInChI=1S/C25H23N3O4S2/c1-15(29)17-6-10-20(11-7-17)27-25(33)28-21-4-3-5-22(14-21)34-16(2)23(30)26-19-12-8-18(9-13-19)24(31)32/h3-14,16H,1-2H3,(H,26,30)(H,31,32)(H2,27,28,33)
InChIKeyZFBGNYHHHYSZTF-UHFFFAOYSA-N
XLogP5.52
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)propanamide
CID 19317124
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 19317185
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-2-ylpropanamide
CID 19318211
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)propanamide
CID 19317129
N-(3-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316564
(2R)-N-(4-acetylphenyl)-2-phenylsulfanylpropanamide
CID 2501504
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,5-dimethoxyphenyl)propanamide
CID 19317152
N-[3-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901250
2-[3-(phenylcarbamothioylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 19316312
2-chloro-5-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19316593
N-(3-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316292
N-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316560

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid?
The IUPAC name of 4-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid (CID 19317171) is 4-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid.
What is the SMILES notation for 4-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid?
The canonical SMILES for 4-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid is CC(=O)c1ccc(NC(=S)Nc2cccc(SC(C)C(=O)Nc3ccc(C(=O)O)cc3)c2)cc1.
What is the InChIKey of 4-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid?
The InChIKey is ZFBGNYHHHYSZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S2/c1-15(29)17-6-10-20(11-7-17)27-25(33)28-21-4-3-5-22(14-21)34-16(2)23(30)26-19-12-8-18(9-13-19)24(31)32/h3-14,16H,1-2H3,(H,26,30)(H,31,32)(H2,27,28,33).
What are the key properties of 4-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid?
4-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid has a molecular weight of 493.61 g/mol, XLogP of 5.52, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid is sourced from PubChem (CID 19317171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).