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

C25H25N3O3S2 — CID 19317237

IUPAC2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)CSc1cccc(NC(=S)Nc2ccc(C(C)=O)cc2)c1
InChIInChI=1S/C25H25N3O3S2/c1-3-31-23-10-5-4-9-22(23)28-24(30)16-33-21-8-6-7-20(15-21)27-25(32)26-19-13-11-18(12-14-19)17(2)29/h4-15H,3,16H2,1-2H3,(H,28,30)(H2,26,27,32)
InChIKeyFDLWUVOCEXDIFI-UHFFFAOYSA-N
MW479.63 g/mol
LogP5.83
Rot. Bonds9

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

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-ethoxyphenyl)acetamide (PubChem CID 19317237) has the molecular formula C25H25N3O3S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-ethoxyphenyl)acetamide
PubChem CID19317237
Molecular FormulaC25H25N3O3S2
Molecular Weight479.63 g/mol
Exact Mass479.13
IUPAC Name2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)CSc1cccc(NC(=S)Nc2ccc(C(C)=O)cc2)c1
InChIInChI=1S/C25H25N3O3S2/c1-3-31-23-10-5-4-9-22(23)28-24(30)16-33-21-8-6-7-20(15-21)27-25(32)26-19-13-11-18(12-14-19)17(2)29/h4-15H,3,16H2,1-2H3,(H,28,30)(H2,26,27,32)
InChIKeyFDLWUVOCEXDIFI-UHFFFAOYSA-N
XLogP5.83
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 55.83
H-Bond Donors ≤ 53
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-(2-methoxyphenyl)acetamide
CID 19317227
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
N-(4-ethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316374
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 19317209
N-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 18906524
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide
CID 19317192
1-(4-acetylphenyl)-3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea
CID 19300127
N-(4-butoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316952
N-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316907
N-(4-acetylphenyl)-N'-(2-ethoxyphenyl)propanediamide
CID 108955673
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methylphenyl)acetamide
CID 19316923

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-ethoxyphenyl)acetamide?
The IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-ethoxyphenyl)acetamide (CID 19317237) is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-ethoxyphenyl)acetamide is CCOc1ccccc1NC(=O)CSc1cccc(NC(=S)Nc2ccc(C(C)=O)cc2)c1.
What is the InChIKey of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-ethoxyphenyl)acetamide?
The InChIKey is FDLWUVOCEXDIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S2/c1-3-31-23-10-5-4-9-22(23)28-24(30)16-33-21-8-6-7-20(15-21)27-25(32)26-19-13-11-18(12-14-19)17(2)29/h4-15H,3,16H2,1-2H3,(H,28,30)(H2,26,27,32).
What are the key properties of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-ethoxyphenyl)acetamide?
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-ethoxyphenyl)acetamide has a molecular weight of 479.63 g/mol, XLogP of 5.83, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-ethoxyphenyl)acetamide is sourced from PubChem (CID 19317237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).