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

C23H23N3O2S2 — CID 19316374

IUPACN-(4-ethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESCCOc1ccc(NC(=O)CSc2cccc(NC(=S)Nc3ccccc3)c2)cc1
InChIInChI=1S/C23H23N3O2S2/c1-2-28-20-13-11-18(12-14-20)24-22(27)16-30-21-10-6-9-19(15-21)26-23(29)25-17-7-4-3-5-8-17/h3-15H,2,16H2,1H3,(H,24,27)(H2,25,26,29)
InChIKeyISUXSNONWYCPGK-UHFFFAOYSA-N
MW437.59 g/mol
LogP5.62
Rot. Bonds8

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

N-(4-ethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (PubChem CID 19316374) has the molecular formula C23H23N3O2S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
PubChem CID19316374
Molecular FormulaC23H23N3O2S2
Molecular Weight437.59 g/mol
Exact Mass437.12
IUPAC NameN-(4-ethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESCCOc1ccc(NC(=O)CSc2cccc(NC(=S)Nc3ccccc3)c2)cc1
InChIInChI=1S/C23H23N3O2S2/c1-2-28-20-13-11-18(12-14-20)24-22(27)16-30-21-10-6-9-19(15-21)26-23(29)25-17-7-4-3-5-8-17/h3-15H,2,16H2,1H3,(H,24,27)(H2,25,26,29)
InChIKeyISUXSNONWYCPGK-UHFFFAOYSA-N
XLogP5.62
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 55.62
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-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316662
N-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
CID 18905949
(E)-N-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901917
N-(4-iodophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316369
4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 19316379
N-(4-butoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316952
2-(3-chlorophenyl)sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 2949616
N-(4-ethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316518
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 19317237
N-(3-methoxyphenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712816
N-(2,6-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316362
N-(3-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316652

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (CID 19316374) is N-(4-ethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is CCOc1ccc(NC(=O)CSc2cccc(NC(=S)Nc3ccccc3)c2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The InChIKey is ISUXSNONWYCPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S2/c1-2-28-20-13-11-18(12-14-20)24-22(27)16-30-21-10-6-9-19(15-21)26-23(29)25-17-7-4-3-5-8-17/h3-15H,2,16H2,1H3,(H,24,27)(H2,25,26,29).
What are the key properties of N-(4-ethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
N-(4-ethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide has a molecular weight of 437.59 g/mol, XLogP of 5.62, 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-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is sourced from PubChem (CID 19316374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).