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

C29H27N3O2S2 — CID 19316518

IUPACN-(4-ethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESCCOc1ccc(NC(=O)C(Sc2cccc(NC(=S)Nc3ccccc3)c2)c2ccccc2)cc1
InChIInChI=1S/C29H27N3O2S2/c1-2-34-25-18-16-23(17-19-25)30-28(33)27(21-10-5-3-6-11-21)36-26-15-9-14-24(20-26)32-29(35)31-22-12-7-4-8-13-22/h3-20,27H,2H2,1H3,(H,30,33)(H2,31,32,35)
InChIKeyYGWAEJKHDUXSMI-UHFFFAOYSA-N
MW513.69 g/mol
LogP7.37
Rot. Bonds9

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

N-(4-ethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (PubChem CID 19316518) has the molecular formula C29H27N3O2S2 and a molecular weight of 513.69 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
PubChem CID19316518
Molecular FormulaC29H27N3O2S2
Molecular Weight513.69 g/mol
Exact Mass513.15
IUPAC NameN-(4-ethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESCCOc1ccc(NC(=O)C(Sc2cccc(NC(=S)Nc3ccccc3)c2)c2ccccc2)cc1
InChIInChI=1S/C29H27N3O2S2/c1-2-34-25-18-16-23(17-19-25)30-28(33)27(21-10-5-3-6-11-21)36-26-15-9-14-24(20-26)32-29(35)31-22-12-7-4-8-13-22/h3-20,27H,2H2,1H3,(H,30,33)(H2,31,32,35)
InChIKeyYGWAEJKHDUXSMI-UHFFFAOYSA-N
XLogP7.37
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.69
LogP ≤ 57.37
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

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-ethoxyphenyl)-2-phenylacetamide
CID 19317382
N-(4-methoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316509
(E)-N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18902061
N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903501
N-(3,5-dimethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316505
N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902925
N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316590
2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide
CID 19316789
N-(4-ethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316374
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide
CID 19317365
2-(3-acetamidophenyl)sulfanyl-N-(4-methoxyphenyl)-2-phenylacetamide
CID 18901188
N-(4-methoxyphenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712887

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (CID 19316518) is N-(4-ethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is CCOc1ccc(NC(=O)C(Sc2cccc(NC(=S)Nc3ccccc3)c2)c2ccccc2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The InChIKey is YGWAEJKHDUXSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O2S2/c1-2-34-25-18-16-23(17-19-25)30-28(33)27(21-10-5-3-6-11-21)36-26-15-9-14-24(20-26)32-29(35)31-22-12-7-4-8-13-22/h3-20,27H,2H2,1H3,(H,30,33)(H2,31,32,35).
What are the key properties of N-(4-ethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
N-(4-ethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide has a molecular weight of 513.69 g/mol, XLogP of 7.37, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is sourced from PubChem (CID 19316518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).