1-(3,5-dichlorophenyl)-3-[[(2,4-dichlorophenyl)methoxyamino]methylidene]thiourea

C15H11Cl4N3OS — CID 2766523

IUPAC1-(3,5-dichlorophenyl)-3-[[(2,4-dichlorophenyl)methoxyamino]methylidene]thiourea
SMILESS=C(N=CNOCc1ccc(Cl)cc1Cl)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H11Cl4N3OS/c16-10-2-1-9(14(19)6-10)7-23-21-8-20-15(24)22-13-4-11(17)3-12(18)5-13/h1-6,8H,7H2,(H2,20,21,22,24)
InChIKeyGHOABDYKXWPSAO-UHFFFAOYSA-N
MW423.15 g/mol
LogP5.75
Rot. Bonds5

About 1-(3,5-dichlorophenyl)-3-[[(2,4-dichlorophenyl)methoxyamino]methylidene]thiourea

1-(3,5-dichlorophenyl)-3-[[(2,4-dichlorophenyl)methoxyamino]methylidene]thiourea (PubChem CID 2766523) has the molecular formula C15H11Cl4N3OS and a molecular weight of 423.15 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[[(2,4-dichlorophenyl)methoxyamino]methylidene]thiourea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-[[(2,4-dichlorophenyl)methoxyamino]methylidene]thiourea
PubChem CID2766523
Molecular FormulaC15H11Cl4N3OS
Molecular Weight423.15 g/mol
Exact Mass420.94
IUPAC Name1-(3,5-dichlorophenyl)-3-[[(2,4-dichlorophenyl)methoxyamino]methylidene]thiourea
SMILESS=C(N=CNOCc1ccc(Cl)cc1Cl)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H11Cl4N3OS/c16-10-2-1-9(14(19)6-10)7-23-21-8-20-15(24)22-13-4-11(17)3-12(18)5-13/h1-6,8H,7H2,(H2,20,21,22,24)
InChIKeyGHOABDYKXWPSAO-UHFFFAOYSA-N
XLogP5.75
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.15
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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-(3,5-dichlorophenyl)-3-[[(2,4-dichlorophenyl)methoxyamino]methylidene]thiourea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-[[(2,4-dichlorophenyl)methoxyamino]methylidene]thiourea (CID 2766523) is 1-(3,5-dichlorophenyl)-3-[[(2,4-dichlorophenyl)methoxyamino]methylidene]thiourea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[[(2,4-dichlorophenyl)methoxyamino]methylidene]thiourea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[[(2,4-dichlorophenyl)methoxyamino]methylidene]thiourea is S=C(N=CNOCc1ccc(Cl)cc1Cl)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[[(2,4-dichlorophenyl)methoxyamino]methylidene]thiourea?
The InChIKey is GHOABDYKXWPSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl4N3OS/c16-10-2-1-9(14(19)6-10)7-23-21-8-20-15(24)22-13-4-11(17)3-12(18)5-13/h1-6,8H,7H2,(H2,20,21,22,24).
What are the key properties of 1-(3,5-dichlorophenyl)-3-[[(2,4-dichlorophenyl)methoxyamino]methylidene]thiourea?
1-(3,5-dichlorophenyl)-3-[[(2,4-dichlorophenyl)methoxyamino]methylidene]thiourea has a molecular weight of 423.15 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-[[(2,4-dichlorophenyl)methoxyamino]methylidene]thiourea is sourced from PubChem (CID 2766523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).