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

C23H19BrFN3O2S2 — CID 19317192

IUPAC2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide
SMILESCC(=O)c1ccc(NC(=S)Nc2cccc(SCC(=O)Nc3ccc(Br)cc3F)c2)cc1
InChIInChI=1S/C23H19BrFN3O2S2/c1-14(29)15-5-8-17(9-6-15)26-23(31)27-18-3-2-4-19(12-18)32-13-22(30)28-21-10-7-16(24)11-20(21)25/h2-12H,13H2,1H3,(H,28,30)(H2,26,27,31)
InChIKeyAEMWKASEUYAKJR-UHFFFAOYSA-N
MW532.46 g/mol
LogP6.33
Rot. Bonds7

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

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide (PubChem CID 19317192) has the molecular formula C23H19BrFN3O2S2 and a molecular weight of 532.46 g/mol. Its IUPAC name is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide
PubChem CID19317192
Molecular FormulaC23H19BrFN3O2S2
Molecular Weight532.46 g/mol
Exact Mass531.01
IUPAC Name2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide
SMILESCC(=O)c1ccc(NC(=S)Nc2cccc(SCC(=O)Nc3ccc(Br)cc3F)c2)cc1
InChIInChI=1S/C23H19BrFN3O2S2/c1-14(29)15-5-8-17(9-6-15)26-23(31)27-18-3-2-4-19(12-18)32-13-22(30)28-21-10-7-16(24)11-20(21)25/h2-12H,13H2,1H3,(H,28,30)(H2,26,27,31)
InChIKeyAEMWKASEUYAKJR-UHFFFAOYSA-N
XLogP6.33
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.46
LogP ≤ 56.33
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-(3-chloro-4-fluorophenyl)acetamide
CID 19317196
N-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 18907055
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 19317209
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-4-ylacetamide
CID 19318230
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 19317227
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 19317237
(E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896771
1-(4-bromo-2-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53489060
1-(4-acetylphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]phenyl]thiourea
CID 19318355
4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 19316379
1-(4-acetylphenyl)-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]thiourea
CID 19300140

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide?
The IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide (CID 19317192) is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide?
The canonical SMILES for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide is CC(=O)c1ccc(NC(=S)Nc2cccc(SCC(=O)Nc3ccc(Br)cc3F)c2)cc1.
What is the InChIKey of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide?
The InChIKey is AEMWKASEUYAKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrFN3O2S2/c1-14(29)15-5-8-17(9-6-15)26-23(31)27-18-3-2-4-19(12-18)32-13-22(30)28-21-10-7-16(24)11-20(21)25/h2-12H,13H2,1H3,(H,28,30)(H2,26,27,31).
What are the key properties of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide?
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide has a molecular weight of 532.46 g/mol, XLogP of 6.33, 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-(4-bromo-2-fluorophenyl)acetamide is sourced from PubChem (CID 19317192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).