[(E)-[2-(4-bromophenoxy)-1-(4-chlorophenyl)ethylidene]amino]thiourea

C15H13BrClN3OS — CID 122189121

IUPAC[(E)-[2-(4-bromophenoxy)-1-(4-chlorophenyl)ethylidene]amino]thiourea
SMILESNC(=S)N/N=C(/COc1ccc(Br)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H13BrClN3OS/c16-11-3-7-13(8-4-11)21-9-14(19-20-15(18)22)10-1-5-12(17)6-2-10/h1-8H,9H2,(H3,18,20,22)/b19-14-
InChIKeyYYQADCHKVBKGCJ-RGEXLXHISA-N
MW398.71 g/mol
LogP3.72
Rot. Bonds5

About [(E)-[2-(4-bromophenoxy)-1-(4-chlorophenyl)ethylidene]amino]thiourea

[(E)-[2-(4-bromophenoxy)-1-(4-chlorophenyl)ethylidene]amino]thiourea (PubChem CID 122189121) has the molecular formula C15H13BrClN3OS and a molecular weight of 398.71 g/mol. Its IUPAC name is [(E)-[2-(4-bromophenoxy)-1-(4-chlorophenyl)ethylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[2-(4-bromophenoxy)-1-(4-chlorophenyl)ethylidene]amino]thiourea
PubChem CID122189121
Molecular FormulaC15H13BrClN3OS
Molecular Weight398.71 g/mol
Exact Mass396.97
IUPAC Name[(E)-[2-(4-bromophenoxy)-1-(4-chlorophenyl)ethylidene]amino]thiourea
SMILESNC(=S)N/N=C(/COc1ccc(Br)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H13BrClN3OS/c16-11-3-7-13(8-4-11)21-9-14(19-20-15(18)22)10-1-5-12(17)6-2-10/h1-8H,9H2,(H3,18,20,22)/b19-14-
InChIKeyYYQADCHKVBKGCJ-RGEXLXHISA-N
XLogP3.72
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.71
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(E)-[(4-bromophenyl)-(4-chlorophenyl)methylidene]amino]thiourea
CID 46233044
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-bromophenoxy)acetate
CID 2885364
[(4-chlorobenzoyl)amino] 2-(4-bromophenoxy)acetate
CID 30075448
4-bromo-N'-[2-(4-chlorophenoxy)acetyl]benzohydrazide
CID 4811581
[[2-(4-bromophenoxy)acetyl]amino]thiourea
CID 46706012
2-(4-bromophenoxy)ethyl 2-(4-chlorophenoxy)acetate
CID 2363711
2-(4-chlorophenoxy)-N-[1-(4-methylphenyl)propylideneamino]acetamide
CID 5237817
2-(4-chlorophenoxy)-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide
CID 3659742
2-(4-bromophenoxy)-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide
CID 135560385
(4E)-4-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]-4-phenylbutanoic acid
CID 5341278
[[4-chloro-1-(4-methylphenyl)butylidene]amino]thiourea
CID 54127402
[1-(4-propoxyphenyl)ethylideneamino]thiourea
CID 4529421

Frequently Asked Questions

What is the IUPAC name of [(E)-[2-(4-bromophenoxy)-1-(4-chlorophenyl)ethylidene]amino]thiourea?
The IUPAC name of [(E)-[2-(4-bromophenoxy)-1-(4-chlorophenyl)ethylidene]amino]thiourea (CID 122189121) is [(E)-[2-(4-bromophenoxy)-1-(4-chlorophenyl)ethylidene]amino]thiourea.
What is the SMILES notation for [(E)-[2-(4-bromophenoxy)-1-(4-chlorophenyl)ethylidene]amino]thiourea?
The canonical SMILES for [(E)-[2-(4-bromophenoxy)-1-(4-chlorophenyl)ethylidene]amino]thiourea is NC(=S)N/N=C(/COc1ccc(Br)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [(E)-[2-(4-bromophenoxy)-1-(4-chlorophenyl)ethylidene]amino]thiourea?
The InChIKey is YYQADCHKVBKGCJ-RGEXLXHISA-N. The full InChI is InChI=1S/C15H13BrClN3OS/c16-11-3-7-13(8-4-11)21-9-14(19-20-15(18)22)10-1-5-12(17)6-2-10/h1-8H,9H2,(H3,18,20,22)/b19-14-.
What are the key properties of [(E)-[2-(4-bromophenoxy)-1-(4-chlorophenyl)ethylidene]amino]thiourea?
[(E)-[2-(4-bromophenoxy)-1-(4-chlorophenyl)ethylidene]amino]thiourea has a molecular weight of 398.71 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-(4-bromophenoxy)-1-(4-chlorophenyl)ethylidene]amino]thiourea is sourced from PubChem (CID 122189121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).