N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide

C24H25N3O2S2 — CID 19316662

IUPACN-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
SMILESCCOc1ccc(NC(=O)CSc2cccc(NC(=S)Nc3ccc(C)cc3)c2)cc1
InChIInChI=1S/C24H25N3O2S2/c1-3-29-21-13-11-18(12-14-21)25-23(28)16-31-22-6-4-5-20(15-22)27-24(30)26-19-9-7-17(2)8-10-19/h4-15H,3,16H2,1-2H3,(H,25,28)(H2,26,27,30)
InChIKeyUQVHCWAWYIXZTO-UHFFFAOYSA-N
MW451.62 g/mol
LogP5.93
Rot. Bonds8

About N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide

N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide (PubChem CID 19316662) has the molecular formula C24H25N3O2S2 and a molecular weight of 451.62 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
PubChem CID19316662
Molecular FormulaC24H25N3O2S2
Molecular Weight451.62 g/mol
Exact Mass451.14
IUPAC NameN-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
SMILESCCOc1ccc(NC(=O)CSc2cccc(NC(=S)Nc3ccc(C)cc3)c2)cc1
InChIInChI=1S/C24H25N3O2S2/c1-3-29-21-13-11-18(12-14-21)25-23(28)16-31-22-6-4-5-20(15-22)27-24(30)26-19-9-7-17(2)8-10-19/h4-15H,3,16H2,1-2H3,(H,25,28)(H2,26,27,30)
InChIKeyUQVHCWAWYIXZTO-UHFFFAOYSA-N
XLogP5.93
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.62
LogP ≤ 55.93
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-ethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316374
N-(3-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316652
N-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
CID 18905949
N-(3-chloro-4-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316669
N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316590
2-(3-acetamidophenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 18901028
2-(3-chlorophenyl)sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 2949616
methyl 2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]benzoate
CID 19316658
2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)acetamide
CID 19316673
N-(4-butoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316952
(E)-N-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901917
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 19317209

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide (CID 19316662) is N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide is CCOc1ccc(NC(=O)CSc2cccc(NC(=S)Nc3ccc(C)cc3)c2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide?
The InChIKey is UQVHCWAWYIXZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S2/c1-3-29-21-13-11-18(12-14-21)25-23(28)16-31-22-6-4-5-20(15-22)27-24(30)26-19-9-7-17(2)8-10-19/h4-15H,3,16H2,1-2H3,(H,25,28)(H2,26,27,30).
What are the key properties of N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide?
N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide has a molecular weight of 451.62 g/mol, XLogP of 5.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide is sourced from PubChem (CID 19316662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).