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

C23H19ClFN3O2S2 — CID 19317196

IUPAC2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide
SMILESCC(=O)c1ccc(NC(=S)Nc2cccc(SCC(=O)Nc3ccc(F)c(Cl)c3)c2)cc1
InChIInChI=1S/C23H19ClFN3O2S2/c1-14(29)15-5-7-16(8-6-15)27-23(31)28-17-3-2-4-19(11-17)32-13-22(30)26-18-9-10-21(25)20(24)12-18/h2-12H,13H2,1H3,(H,26,30)(H2,27,28,31)
InChIKeyMRYLMMJDIOXEFG-UHFFFAOYSA-N
MW488.01 g/mol
LogP6.22
Rot. Bonds7

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

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide (PubChem CID 19317196) has the molecular formula C23H19ClFN3O2S2 and a molecular weight of 488.01 g/mol. Its IUPAC name is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide
PubChem CID19317196
Molecular FormulaC23H19ClFN3O2S2
Molecular Weight488.01 g/mol
Exact Mass487.06
IUPAC Name2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide
SMILESCC(=O)c1ccc(NC(=S)Nc2cccc(SCC(=O)Nc3ccc(F)c(Cl)c3)c2)cc1
InChIInChI=1S/C23H19ClFN3O2S2/c1-14(29)15-5-7-16(8-6-15)27-23(31)28-17-3-2-4-19(11-17)32-13-22(30)26-18-9-10-21(25)20(24)12-18/h2-12H,13H2,1H3,(H,26,30)(H2,27,28,31)
InChIKeyMRYLMMJDIOXEFG-UHFFFAOYSA-N
XLogP6.22
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.01
LogP ≤ 56.22
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

N-(4-acetamidophenyl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19317247
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-4-ylacetamide
CID 19318230
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 19317209
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide
CID 19317192
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)propanamide
CID 19317124
4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 19316379
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 19317227
1-(4-acetylphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]phenyl]thiourea
CID 19318355
N-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 18906483
N-(3-chloro-4-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316669
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 19316201
N-(2,4-dichlorophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316337

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide?
The IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide (CID 19317196) is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide?
The canonical SMILES for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide is CC(=O)c1ccc(NC(=S)Nc2cccc(SCC(=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)acetamide?
The InChIKey is MRYLMMJDIOXEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O2S2/c1-14(29)15-5-7-16(8-6-15)27-23(31)28-17-3-2-4-19(11-17)32-13-22(30)26-18-9-10-21(25)20(24)12-18/h2-12H,13H2,1H3,(H,26,30)(H2,27,28,31).
What are the key properties of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide?
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide has a molecular weight of 488.01 g/mol, XLogP of 6.22, 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)acetamide is sourced from PubChem (CID 19317196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).