2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)propanamide

C24H21Cl2N3O2S2 — CID 19317129

IUPAC2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)propanamide
SMILESCC(=O)c1ccc(NC(=S)Nc2cccc(SC(C)C(=O)Nc3ccc(Cl)cc3Cl)c2)cc1
InChIInChI=1S/C24H21Cl2N3O2S2/c1-14(30)16-6-9-18(10-7-16)27-24(32)28-19-4-3-5-20(13-19)33-15(2)23(31)29-22-11-8-17(25)12-21(22)26/h3-13,15H,1-2H3,(H,29,31)(H2,27,28,32)
InChIKeyPENKVPXBXVWFJF-UHFFFAOYSA-N
MW518.49 g/mol
LogP7.12
Rot. Bonds7

About 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)propanamide

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)propanamide (PubChem CID 19317129) has the molecular formula C24H21Cl2N3O2S2 and a molecular weight of 518.49 g/mol. Its IUPAC name is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)propanamide.

Molecular Properties

Compound Name2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)propanamide
PubChem CID19317129
Molecular FormulaC24H21Cl2N3O2S2
Molecular Weight518.49 g/mol
Exact Mass517.05
IUPAC Name2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)propanamide
SMILESCC(=O)c1ccc(NC(=S)Nc2cccc(SC(C)C(=O)Nc3ccc(Cl)cc3Cl)c2)cc1
InChIInChI=1S/C24H21Cl2N3O2S2/c1-14(30)16-6-9-18(10-7-16)27-24(32)28-19-4-3-5-20(13-19)33-15(2)23(31)29-22-11-8-17(25)12-21(22)26/h3-13,15H,1-2H3,(H,29,31)(H2,27,28,32)
InChIKeyPENKVPXBXVWFJF-UHFFFAOYSA-N
XLogP7.12
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.49
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,4-dichlorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316553
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)butanamide
CID 19317273
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)propanamide
CID 19317124
4-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19317171
N-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
CID 18904112
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,5-dimethoxyphenyl)propanamide
CID 19317152
N-(2,3-dichlorophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316264
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-2-ylpropanamide
CID 19318211
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 19317185
N-(3-chloro-4-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316550
2-(4-chlorophenyl)sulfanyl-N-(2,4-dichlorophenyl)propanamide
CID 2865382
2-chloro-5-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19316593

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)propanamide?
The IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)propanamide (CID 19317129) is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)propanamide.
What is the SMILES notation for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)propanamide?
The canonical SMILES for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)propanamide is CC(=O)c1ccc(NC(=S)Nc2cccc(SC(C)C(=O)Nc3ccc(Cl)cc3Cl)c2)cc1.
What is the InChIKey of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)propanamide?
The InChIKey is PENKVPXBXVWFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O2S2/c1-14(30)16-6-9-18(10-7-16)27-24(32)28-19-4-3-5-20(13-19)33-15(2)23(31)29-22-11-8-17(25)12-21(22)26/h3-13,15H,1-2H3,(H,29,31)(H2,27,28,32).
What are the key properties of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)propanamide?
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)propanamide has a molecular weight of 518.49 g/mol, XLogP of 7.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)propanamide is sourced from PubChem (CID 19317129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).