1-acetamido-3-[(E)-2-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]thiourea

C18H17Cl2N3O3S2 — CID 51058952

IUPAC1-acetamido-3-[(E)-2-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]thiourea
SMILESCC(=O)NNC(=S)N/C=C(\c1ccc(Cl)cc1)S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H17Cl2N3O3S2/c1-12(24)22-23-18(27)21-10-17(14-4-8-16(20)9-5-14)28(25,26)11-13-2-6-15(19)7-3-13/h2-10H,11H2,1H3,(H,22,24)(H2,21,23,27)/b17-10+
InChIKeyQHVXBOYOQGNQEC-LICLKQGHSA-N
MW458.39 g/mol
LogP3.42
Rot. Bonds5

About 1-acetamido-3-[(E)-2-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]thiourea

1-acetamido-3-[(E)-2-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]thiourea (PubChem CID 51058952) has the molecular formula C18H17Cl2N3O3S2 and a molecular weight of 458.39 g/mol. Its IUPAC name is 1-acetamido-3-[(E)-2-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]thiourea.

Molecular Properties

Compound Name1-acetamido-3-[(E)-2-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]thiourea
PubChem CID51058952
Molecular FormulaC18H17Cl2N3O3S2
Molecular Weight458.39 g/mol
Exact Mass457.01
IUPAC Name1-acetamido-3-[(E)-2-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]thiourea
SMILESCC(=O)NNC(=S)N/C=C(\c1ccc(Cl)cc1)S(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H17Cl2N3O3S2/c1-12(24)22-23-18(27)21-10-17(14-4-8-16(20)9-5-14)28(25,26)11-13-2-6-15(19)7-3-13/h2-10H,11H2,1H3,(H,22,24)(H2,21,23,27)/b17-10+
InChIKeyQHVXBOYOQGNQEC-LICLKQGHSA-N
XLogP3.42
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 53.42
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-[(E)-2-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]thiourea?
The IUPAC name of 1-acetamido-3-[(E)-2-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]thiourea (CID 51058952) is 1-acetamido-3-[(E)-2-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]thiourea.
What is the SMILES notation for 1-acetamido-3-[(E)-2-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]thiourea?
The canonical SMILES for 1-acetamido-3-[(E)-2-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]thiourea is CC(=O)NNC(=S)N/C=C(\c1ccc(Cl)cc1)S(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-acetamido-3-[(E)-2-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]thiourea?
The InChIKey is QHVXBOYOQGNQEC-LICLKQGHSA-N. The full InChI is InChI=1S/C18H17Cl2N3O3S2/c1-12(24)22-23-18(27)21-10-17(14-4-8-16(20)9-5-14)28(25,26)11-13-2-6-15(19)7-3-13/h2-10H,11H2,1H3,(H,22,24)(H2,21,23,27)/b17-10+.
What are the key properties of 1-acetamido-3-[(E)-2-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]thiourea?
1-acetamido-3-[(E)-2-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]thiourea has a molecular weight of 458.39 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamido-3-[(E)-2-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]thiourea is sourced from PubChem (CID 51058952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).