N-(4-acetamidophenyl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylacetamide

C25H24N4O3S2 — CID 19317247

IUPACN-(4-acetamidophenyl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2cccc(NC(=S)Nc3ccc(C(C)=O)cc3)c2)cc1
InChIInChI=1S/C25H24N4O3S2/c1-16(30)18-6-8-21(9-7-18)28-25(33)29-22-4-3-5-23(14-22)34-15-24(32)27-20-12-10-19(11-13-20)26-17(2)31/h3-14H,15H2,1-2H3,(H,26,31)(H,27,32)(H2,28,29,33)
InChIKeyYEGMFSGCNHAEGF-UHFFFAOYSA-N
MW492.63 g/mol
LogP5.39
Rot. Bonds8

About N-(4-acetamidophenyl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylacetamide

N-(4-acetamidophenyl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylacetamide (PubChem CID 19317247) has the molecular formula C25H24N4O3S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
PubChem CID19317247
Molecular FormulaC25H24N4O3S2
Molecular Weight492.63 g/mol
Exact Mass492.13
IUPAC NameN-(4-acetamidophenyl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2cccc(NC(=S)Nc3ccc(C(C)=O)cc3)c2)cc1
InChIInChI=1S/C25H24N4O3S2/c1-16(30)18-6-8-21(9-7-18)28-25(33)29-22-4-3-5-23(14-22)34-15-24(32)27-20-12-10-19(11-13-20)26-17(2)31/h3-14H,15H2,1-2H3,(H,26,31)(H,27,32)(H2,28,29,33)
InChIKeyYEGMFSGCNHAEGF-UHFFFAOYSA-N
XLogP5.39
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 55.39
H-Bond Donors ≤ 54
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-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-(3-chloro-4-fluorophenyl)acetamide
CID 19317196
4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 19316379
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
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide
CID 19317192
2-(3-acetamidophenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 18901028
1-(4-acetylphenyl)-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]thiourea
CID 19300140
1-(4-acetylphenyl)-3-[3-(cyanomethylsulfanyl)phenyl]thiourea
CID 19318340
N-(4-iodophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316369
1-(4-acetylphenyl)-3-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]thiourea
CID 19300127

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylacetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylacetamide (CID 19317247) is N-(4-acetamidophenyl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylacetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylacetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylacetamide is CC(=O)Nc1ccc(NC(=O)CSc2cccc(NC(=S)Nc3ccc(C(C)=O)cc3)c2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylacetamide?
The InChIKey is YEGMFSGCNHAEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S2/c1-16(30)18-6-8-21(9-7-18)28-25(33)29-22-4-3-5-23(14-22)34-15-24(32)27-20-12-10-19(11-13-20)26-17(2)31/h3-14H,15H2,1-2H3,(H,26,31)(H,27,32)(H2,28,29,33).
What are the key properties of N-(4-acetamidophenyl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylacetamide?
N-(4-acetamidophenyl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylacetamide has a molecular weight of 492.63 g/mol, XLogP of 5.39, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylacetamide is sourced from PubChem (CID 19317247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).