1-acetamido-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]thiourea

C18H15Cl4N3O3S2 — CID 4583896

IUPAC1-acetamido-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]thiourea
SMILESCC(=O)NNC(=S)NC=C(c1ccc(Cl)cc1Cl)S(=O)(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl4N3O3S2/c1-10(26)24-25-18(29)23-8-17(14-5-4-13(20)7-16(14)22)30(27,28)9-11-2-3-12(19)6-15(11)21/h2-8H,9H2,1H3,(H,24,26)(H2,23,25,29)
InChIKeyZJVJAEIGTSWZQI-UHFFFAOYSA-N
MW527.28 g/mol
LogP4.73
Rot. Bonds5

About 1-acetamido-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]thiourea

1-acetamido-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]thiourea (PubChem CID 4583896) has the molecular formula C18H15Cl4N3O3S2 and a molecular weight of 527.28 g/mol. Its IUPAC name is 1-acetamido-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]thiourea.

Molecular Properties

Compound Name1-acetamido-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]thiourea
PubChem CID4583896
Molecular FormulaC18H15Cl4N3O3S2
Molecular Weight527.28 g/mol
Exact Mass524.93
IUPAC Name1-acetamido-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]thiourea
SMILESCC(=O)NNC(=S)NC=C(c1ccc(Cl)cc1Cl)S(=O)(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl4N3O3S2/c1-10(26)24-25-18(29)23-8-17(14-5-4-13(20)7-16(14)22)30(27,28)9-11-2-3-12(19)6-15(11)21/h2-8H,9H2,1H3,(H,24,26)(H2,23,25,29)
InChIKeyZJVJAEIGTSWZQI-UHFFFAOYSA-N
XLogP4.73
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.28
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-acetamido-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]thiourea?
The IUPAC name of 1-acetamido-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]thiourea (CID 4583896) is 1-acetamido-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]thiourea.
What is the SMILES notation for 1-acetamido-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]thiourea?
The canonical SMILES for 1-acetamido-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]thiourea is CC(=O)NNC(=S)NC=C(c1ccc(Cl)cc1Cl)S(=O)(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-acetamido-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]thiourea?
The InChIKey is ZJVJAEIGTSWZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl4N3O3S2/c1-10(26)24-25-18(29)23-8-17(14-5-4-13(20)7-16(14)22)30(27,28)9-11-2-3-12(19)6-15(11)21/h2-8H,9H2,1H3,(H,24,26)(H2,23,25,29).
What are the key properties of 1-acetamido-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]thiourea?
1-acetamido-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]thiourea has a molecular weight of 527.28 g/mol, XLogP of 4.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamido-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]thiourea is sourced from PubChem (CID 4583896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).