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

C8H7Br2N3OS — CID 1286604

IUPAC[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(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)
InChIKeyKOUSSFCOFUJIJA-UHFFFAOYSA-N
MW353.04 g/mol
LogP2.08
Rot. Bonds2

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

[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 1286604) has the molecular formula C8H7Br2N3OS and a molecular weight of 353.04 g/mol. Its IUPAC name is [(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea
PubChem CID1286604
Molecular FormulaC8H7Br2N3OS
Molecular Weight353.04 g/mol
Exact Mass350.87
IUPAC Name[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(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)
InChIKeyKOUSSFCOFUJIJA-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of [(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea (CID 1286604) is [(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea is NC(=S)NN=Cc1cc(Br)cc(Br)c1O.
What is the InChIKey of [(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is KOUSSFCOFUJIJA-UHFFFAOYSA-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).
What are the key properties of [(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea?
[(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 [(3,5-dibromo-2-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 1286604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).