[(E)-[(3,5-dibromophenyl)-(3-hydroxyphenyl)methylidene]amino]thiourea

C14H11Br2N3OS — CID 126610782

IUPAC[(E)-[(3,5-dibromophenyl)-(3-hydroxyphenyl)methylidene]amino]thiourea
SMILESNC(=S)N/N=C(\c1cccc(O)c1)c1cc(Br)cc(Br)c1
InChIInChI=1S/C14H11Br2N3OS/c15-10-4-9(5-11(16)7-10)13(18-19-14(17)21)8-2-1-3-12(20)6-8/h1-7,20H,(H3,17,19,21)/b18-13+
InChIKeyRISJFQWXMQSRIY-QGOAFFKASA-N
MW429.14 g/mol
LogP3.50
Rot. Bonds3

About [(E)-[(3,5-dibromophenyl)-(3-hydroxyphenyl)methylidene]amino]thiourea

[(E)-[(3,5-dibromophenyl)-(3-hydroxyphenyl)methylidene]amino]thiourea (PubChem CID 126610782) has the molecular formula C14H11Br2N3OS and a molecular weight of 429.14 g/mol. Its IUPAC name is [(E)-[(3,5-dibromophenyl)-(3-hydroxyphenyl)methylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[(3,5-dibromophenyl)-(3-hydroxyphenyl)methylidene]amino]thiourea
PubChem CID126610782
Molecular FormulaC14H11Br2N3OS
Molecular Weight429.14 g/mol
Exact Mass426.90
IUPAC Name[(E)-[(3,5-dibromophenyl)-(3-hydroxyphenyl)methylidene]amino]thiourea
SMILESNC(=S)N/N=C(\c1cccc(O)c1)c1cc(Br)cc(Br)c1
InChIInChI=1S/C14H11Br2N3OS/c15-10-4-9(5-11(16)7-10)13(18-19-14(17)21)8-2-1-3-12(20)6-8/h1-7,20H,(H3,17,19,21)/b18-13+
InChIKeyRISJFQWXMQSRIY-QGOAFFKASA-N
XLogP3.50
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.14
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 [(E)-[(3,5-dibromophenyl)-(3-hydroxyphenyl)methylidene]amino]thiourea?
The IUPAC name of [(E)-[(3,5-dibromophenyl)-(3-hydroxyphenyl)methylidene]amino]thiourea (CID 126610782) is [(E)-[(3,5-dibromophenyl)-(3-hydroxyphenyl)methylidene]amino]thiourea.
What is the SMILES notation for [(E)-[(3,5-dibromophenyl)-(3-hydroxyphenyl)methylidene]amino]thiourea?
The canonical SMILES for [(E)-[(3,5-dibromophenyl)-(3-hydroxyphenyl)methylidene]amino]thiourea is NC(=S)N/N=C(\c1cccc(O)c1)c1cc(Br)cc(Br)c1.
What is the InChIKey of [(E)-[(3,5-dibromophenyl)-(3-hydroxyphenyl)methylidene]amino]thiourea?
The InChIKey is RISJFQWXMQSRIY-QGOAFFKASA-N. The full InChI is InChI=1S/C14H11Br2N3OS/c15-10-4-9(5-11(16)7-10)13(18-19-14(17)21)8-2-1-3-12(20)6-8/h1-7,20H,(H3,17,19,21)/b18-13+.
What are the key properties of [(E)-[(3,5-dibromophenyl)-(3-hydroxyphenyl)methylidene]amino]thiourea?
[(E)-[(3,5-dibromophenyl)-(3-hydroxyphenyl)methylidene]amino]thiourea has a molecular weight of 429.14 g/mol, XLogP of 3.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(3,5-dibromophenyl)-(3-hydroxyphenyl)methylidene]amino]thiourea is sourced from PubChem (CID 126610782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).