[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea

C8H7Br2N3OS — CID 135412218

IUPAC[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea
SMILESNC(=S)N/N=C\c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C8H7Br2N3OS/c9-5-1-4(2-6(10)7(5)14)3-12-13-8(11)15/h1-3,14H,(H3,11,13,15)/b12-3-
InChIKeyCOWOZALGRUXALC-BASWHVEKSA-N
MW353.04 g/mol
LogP2.08
Rot. Bonds2

About [(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea

[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 135412218) has the molecular formula C8H7Br2N3OS and a molecular weight of 353.04 g/mol. Its IUPAC name is [(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea
PubChem CID135412218
Molecular FormulaC8H7Br2N3OS
Molecular Weight353.04 g/mol
Exact Mass350.87
IUPAC Name[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea
SMILESNC(=S)N/N=C\c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C8H7Br2N3OS/c9-5-1-4(2-6(10)7(5)14)3-12-13-8(11)15/h1-3,14H,(H3,11,13,15)/b12-3-
InChIKeyCOWOZALGRUXALC-BASWHVEKSA-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_B(215)', '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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Frequently Asked Questions

What is the IUPAC name of [(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea (CID 135412218) is [(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea is NC(=S)N/N=C\c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of [(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is COWOZALGRUXALC-BASWHVEKSA-N. The full InChI is InChI=1S/C8H7Br2N3OS/c9-5-1-4(2-6(10)7(5)14)3-12-13-8(11)15/h1-3,14H,(H3,11,13,15)/b12-3-.
What are the key properties of [(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea?
[(Z)-(3,5-dibromo-4-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 [(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135412218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).