2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)propanamide

C24H21ClFN3O2S2 — CID 19317124

IUPAC2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)propanamide
SMILESCC(=O)c1ccc(NC(=S)Nc2cccc(SC(C)C(=O)Nc3ccc(F)c(Cl)c3)c2)cc1
InChIInChI=1S/C24H21ClFN3O2S2/c1-14(30)16-6-8-17(9-7-16)28-24(32)29-18-4-3-5-20(12-18)33-15(2)23(31)27-19-10-11-22(26)21(25)13-19/h3-13,15H,1-2H3,(H,27,31)(H2,28,29,32)
InChIKeyDYIACCQJRQSJAU-UHFFFAOYSA-N
MW502.04 g/mol
LogP6.61
Rot. Bonds7

About 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)propanamide

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)propanamide (PubChem CID 19317124) has the molecular formula C24H21ClFN3O2S2 and a molecular weight of 502.04 g/mol. Its IUPAC name is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)propanamide
PubChem CID19317124
Molecular FormulaC24H21ClFN3O2S2
Molecular Weight502.04 g/mol
Exact Mass501.07
IUPAC Name2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)propanamide
SMILESCC(=O)c1ccc(NC(=S)Nc2cccc(SC(C)C(=O)Nc3ccc(F)c(Cl)c3)c2)cc1
InChIInChI=1S/C24H21ClFN3O2S2/c1-14(30)16-6-8-17(9-7-16)28-24(32)29-18-4-3-5-20(12-18)33-15(2)23(31)27-19-10-11-22(26)21(25)13-19/h3-13,15H,1-2H3,(H,27,31)(H2,28,29,32)
InChIKeyDYIACCQJRQSJAU-UHFFFAOYSA-N
XLogP6.61
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.04
LogP ≤ 56.61
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

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)propanamide
CID 19317129
4-[2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19317171
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide
CID 19317196
N-(3-chloro-4-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316550
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
N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907275
N-(3-chloro-4-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19316692
2-(3-acetamidophenyl)sulfanyl-N-(3,4-dichlorophenyl)propanamide
CID 18900946
N-(2,4-dichlorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316553
2-chloro-5-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19316593
N-(3-chloro-4-fluorophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 18901803

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)propanamide?
The IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)propanamide (CID 19317124) is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)propanamide.
What is the SMILES notation for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)propanamide?
The canonical SMILES for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)propanamide is CC(=O)c1ccc(NC(=S)Nc2cccc(SC(C)C(=O)Nc3ccc(F)c(Cl)c3)c2)cc1.
What is the InChIKey of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)propanamide?
The InChIKey is DYIACCQJRQSJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O2S2/c1-14(30)16-6-8-17(9-7-16)28-24(32)29-18-4-3-5-20(12-18)33-15(2)23(31)27-19-10-11-22(26)21(25)13-19/h3-13,15H,1-2H3,(H,27,31)(H2,28,29,32).
What are the key properties of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)propanamide?
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)propanamide has a molecular weight of 502.04 g/mol, XLogP of 6.61, 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-(3-chloro-4-fluorophenyl)propanamide is sourced from PubChem (CID 19317124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).