[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]thiourea

C8H8BrN3O2S — CID 162675935

IUPAC[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cc(O)c(O)c(Br)c1
InChIInChI=1S/C8H8BrN3O2S/c9-5-1-4(2-6(13)7(5)14)3-11-12-8(10)15/h1-3,13-14H,(H3,10,12,15)/b11-3+
InChIKeyHHFLPUOCOXYRHD-QDEBKDIKSA-N
MW290.14 g/mol
LogP1.03
Rot. Bonds2

About [(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]thiourea

[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]thiourea (PubChem CID 162675935) has the molecular formula C8H8BrN3O2S and a molecular weight of 290.14 g/mol. Its IUPAC name is [(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]thiourea
PubChem CID162675935
Molecular FormulaC8H8BrN3O2S
Molecular Weight290.14 g/mol
Exact Mass288.95
IUPAC Name[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cc(O)c(O)c(Br)c1
InChIInChI=1S/C8H8BrN3O2S/c9-5-1-4(2-6(13)7(5)14)3-11-12-8(10)15/h1-3,13-14H,(H3,10,12,15)/b11-3+
InChIKeyHHFLPUOCOXYRHD-QDEBKDIKSA-N
XLogP1.03
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.14
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]thiourea (CID 162675935) is [(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]thiourea is NC(=S)N/N=C/c1cc(O)c(O)c(Br)c1.
What is the InChIKey of [(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]thiourea?
The InChIKey is HHFLPUOCOXYRHD-QDEBKDIKSA-N. The full InChI is InChI=1S/C8H8BrN3O2S/c9-5-1-4(2-6(13)7(5)14)3-11-12-8(10)15/h1-3,13-14H,(H3,10,12,15)/b11-3+.
What are the key properties of [(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]thiourea?
[(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]thiourea has a molecular weight of 290.14 g/mol, XLogP of 1.03, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3-bromo-4,5-dihydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 162675935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).