N-[(E)-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]ethanethioamide

C17H13Cl4NO2S2 — CID 3004691

IUPACN-[(E)-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]ethanethioamide
SMILESCC(=S)N/C=C(\c1ccc(Cl)cc1Cl)S(=O)(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H13Cl4NO2S2/c1-10(25)22-8-17(14-5-4-13(19)7-16(14)21)26(23,24)9-11-2-3-12(18)6-15(11)20/h2-8H,9H2,1H3,(H,22,25)/b17-8+
InChIKeyQURFEWOXTCETAN-CAOOACKPSA-N
MW469.24 g/mol
LogP6.15
Rot. Bonds5

About N-[(E)-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]ethanethioamide

N-[(E)-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]ethanethioamide (PubChem CID 3004691) has the molecular formula C17H13Cl4NO2S2 and a molecular weight of 469.24 g/mol. Its IUPAC name is N-[(E)-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]ethanethioamide.

Molecular Properties

Compound NameN-[(E)-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]ethanethioamide
PubChem CID3004691
Molecular FormulaC17H13Cl4NO2S2
Molecular Weight469.24 g/mol
Exact Mass466.91
IUPAC NameN-[(E)-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]ethanethioamide
SMILESCC(=S)N/C=C(\c1ccc(Cl)cc1Cl)S(=O)(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H13Cl4NO2S2/c1-10(25)22-8-17(14-5-4-13(19)7-16(14)21)26(23,24)9-11-2-3-12(18)6-15(11)20/h2-8H,9H2,1H3,(H,22,25)/b17-8+
InChIKeyQURFEWOXTCETAN-CAOOACKPSA-N
XLogP6.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.24
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]ethanethioamide?
The IUPAC name of N-[(E)-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]ethanethioamide (CID 3004691) is N-[(E)-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]ethanethioamide.
What is the SMILES notation for N-[(E)-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]ethanethioamide?
The canonical SMILES for N-[(E)-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]ethanethioamide is CC(=S)N/C=C(\c1ccc(Cl)cc1Cl)S(=O)(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(E)-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]ethanethioamide?
The InChIKey is QURFEWOXTCETAN-CAOOACKPSA-N. The full InChI is InChI=1S/C17H13Cl4NO2S2/c1-10(25)22-8-17(14-5-4-13(19)7-16(14)21)26(23,24)9-11-2-3-12(18)6-15(11)20/h2-8H,9H2,1H3,(H,22,25)/b17-8+.
What are the key properties of N-[(E)-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]ethanethioamide?
N-[(E)-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]ethanethioamide has a molecular weight of 469.24 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]ethanethioamide is sourced from PubChem (CID 3004691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).