[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea

C8H7Br2N3OS — CID 135408771

IUPAC[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C8H7Br2N3OS/c9-5-1-4(3-12-13-8(11)15)7(14)6(10)2-5/h1-3,14H,(H3,11,13,15)/b12-3+
InChIKeyKOUSSFCOFUJIJA-KGVSQERTSA-N
MW353.04 g/mol
LogP2.08
Rot. Bonds2

About [(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea

[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 135408771) has the molecular formula C8H7Br2N3OS and a molecular weight of 353.04 g/mol. Its IUPAC name is [(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea
PubChem CID135408771
Molecular FormulaC8H7Br2N3OS
Molecular Weight353.04 g/mol
Exact Mass350.87
IUPAC Name[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C8H7Br2N3OS/c9-5-1-4(3-12-13-8(11)15)7(14)6(10)2-5/h1-3,14H,(H3,11,13,15)/b12-3+
InChIKeyKOUSSFCOFUJIJA-KGVSQERTSA-N
XLogP2.08
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.04
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

5-Bromo-2-hydroxybenzaldehyde thiosemicarbazone
CID 135409268
2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidene]-N-methyl-1-hydrazinecarbothioamide
CID 135517193
4-Bromo-2-(((5-mercapto-1,3,4-thiadiazol-2-yl)imino)methyl)phenol (7)
CID 135716914
N1-(tert-butyl)-2-(3,5-dibromo-4-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135472967
1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-hydroxyurea
CID 135507635
N'',N'''-Bis(5-bromo-2-hydroxybenzylidene)carbonohydrazide
CID 135429959
[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea
CID 135521536
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 135521615
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-hydroxyurea
CID 135538072
methyl N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 135846000
5-Bromo-2-hydroxybenzaldehyde N-ethylthiosemicarbazone
CID 135589255
3,5-Dibromosalicylaldehyde thiosemicarbazone
CID 1286604

Frequently Asked Questions

What is the IUPAC name of [(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea (CID 135408771) is [(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea is NC(=S)N/N=C/c1cc(Br)cc(Br)c1O.
What is the InChIKey of [(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is KOUSSFCOFUJIJA-KGVSQERTSA-N. The full InChI is InChI=1S/C8H7Br2N3OS/c9-5-1-4(3-12-13-8(11)15)7(14)6(10)2-5/h1-3,14H,(H3,11,13,15)/b12-3+.
What are the key properties of [(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea?
[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 353.04 g/mol, XLogP of 2.08, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135408771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).