methyl N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate

C9H9Br2N3OS — CID 135846000

IUPACmethyl N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate
SMILESCS/C(N)=N/N=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C9H9Br2N3OS/c1-16-9(12)14-13-4-5-2-6(10)3-7(11)8(5)15/h2-4,15H,1H3,(H2,12,14)/b13-4+
InChIKeyXQMJSDXMUFHKER-YIXHJXPBSA-N
MW367.07 g/mol
LogP2.93
Rot. Bonds2

About methyl N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate

methyl N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate (PubChem CID 135846000) has the molecular formula C9H9Br2N3OS and a molecular weight of 367.07 g/mol. Its IUPAC name is methyl N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate
PubChem CID135846000
Molecular FormulaC9H9Br2N3OS
Molecular Weight367.07 g/mol
Exact Mass364.88
IUPAC Namemethyl N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate
SMILESCS/C(N)=N/N=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C9H9Br2N3OS/c1-16-9(12)14-13-4-5-2-6(10)3-7(11)8(5)15/h2-4,15H,1H3,(H2,12,14)/b13-4+
InChIKeyXQMJSDXMUFHKER-YIXHJXPBSA-N
XLogP2.93
TPSA70.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.07
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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'}

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Related Compounds

2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidene]-N-methyl-1-hydrazinecarbothioamide
CID 135517193
(E)-2-((E)-(3,5-dibromo-2-hydroxybenzylidene)hydrazono)thiazolidin-4-one
CID 135648558
4-Bromo-2-(((5-mercapto-1,3,4-thiadiazol-2-yl)imino)methyl)phenol (7)
CID 135716914
3,5-Dibromosalicylaldoxime
CID 548439
2-[(E)-(3-bromo-2-hydroxyphenyl)methylideneamino]guanidine;hydrochloride
CID 136211083
Nsc9938
CID 135408771
3,5-Dibromosalicylaldehyde thiosemicarbazone
CID 1286604
(1E)-3,5-dibromo-2-hydroxy-benzaldehyde hydrazone
CID 135839550
3-[(E)-(5-bromo-2-hydroxy-phenyl)methyleneamino]-2-[(4-fluorophenyl)methyl]isothiourea
CID 136224436
CID 4849185
CID 4849185
2,4-Dibromo-6-(2-methoxyethyliminomethyl)phenol
CID 4850802
3,5-Dibromo-2-hydroxybenzaldehyde oxime
CID 135620029

Frequently Asked Questions

What is the IUPAC name of methyl N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of methyl N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate (CID 135846000) is methyl N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for methyl N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for methyl N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate is CS/C(N)=N/N=C/c1cc(Br)cc(Br)c1O.
What is the InChIKey of methyl N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate?
The InChIKey is XQMJSDXMUFHKER-YIXHJXPBSA-N. The full InChI is InChI=1S/C9H9Br2N3OS/c1-16-9(12)14-13-4-5-2-6(10)3-7(11)8(5)15/h2-4,15H,1H3,(H2,12,14)/b13-4+.
What are the key properties of methyl N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate?
methyl N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate has a molecular weight of 367.07 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 135846000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).