[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]thiourea

C16H12Cl4N2O2S2 — CID 4140308

IUPAC[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]thiourea
SMILESNC(=S)NC=C(c1ccc(Cl)cc1Cl)S(=O)(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H12Cl4N2O2S2/c17-10-2-1-9(13(19)5-10)8-26(23,24)15(7-22-16(21)25)12-4-3-11(18)6-14(12)20/h1-7H,8H2,(H3,21,22,25)
InChIKeyYMLZORCEPSBOKV-UHFFFAOYSA-N
MW470.23 g/mol
LogP5.05
Rot. Bonds5

About [2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]thiourea

[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]thiourea (PubChem CID 4140308) has the molecular formula C16H12Cl4N2O2S2 and a molecular weight of 470.23 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]thiourea.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]thiourea
PubChem CID4140308
Molecular FormulaC16H12Cl4N2O2S2
Molecular Weight470.23 g/mol
Exact Mass467.91
IUPAC Name[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]thiourea
SMILESNC(=S)NC=C(c1ccc(Cl)cc1Cl)S(=O)(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H12Cl4N2O2S2/c17-10-2-1-9(13(19)5-10)8-26(23,24)15(7-22-16(21)25)12-4-3-11(18)6-14(12)20/h1-7H,8H2,(H3,21,22,25)
InChIKeyYMLZORCEPSBOKV-UHFFFAOYSA-N
XLogP5.05
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.23
LogP ≤ 55.05
H-Bond Donors ≤ 52
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 [2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]thiourea?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]thiourea (CID 4140308) is [2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]thiourea.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]thiourea?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]thiourea is NC(=S)NC=C(c1ccc(Cl)cc1Cl)S(=O)(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]thiourea?
The InChIKey is YMLZORCEPSBOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl4N2O2S2/c17-10-2-1-9(13(19)5-10)8-26(23,24)15(7-22-16(21)25)12-4-3-11(18)6-14(12)20/h1-7H,8H2,(H3,21,22,25).
What are the key properties of [2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]thiourea?
[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]thiourea has a molecular weight of 470.23 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]thiourea is sourced from PubChem (CID 4140308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).