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

C14H11Br2N3O2S — CID 126610779

IUPAC[(E)-[(3,5-dibromophenyl)-(3,5-dihydroxyphenyl)methylidene]amino]thiourea
SMILESNC(=S)N/N=C(\c1cc(O)cc(O)c1)c1cc(Br)cc(Br)c1
InChIInChI=1S/C14H11Br2N3O2S/c15-9-1-7(2-10(16)5-9)13(18-19-14(17)22)8-3-11(20)6-12(21)4-8/h1-6,20-21H,(H3,17,19,22)/b18-13-
InChIKeyJYPVUHROLLUJIR-AQTBWJFISA-N
MW445.14 g/mol
LogP3.21
Rot. Bonds3

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

[(E)-[(3,5-dibromophenyl)-(3,5-dihydroxyphenyl)methylidene]amino]thiourea (PubChem CID 126610779) has the molecular formula C14H11Br2N3O2S and a molecular weight of 445.14 g/mol. Its IUPAC name is [(E)-[(3,5-dibromophenyl)-(3,5-dihydroxyphenyl)methylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[(3,5-dibromophenyl)-(3,5-dihydroxyphenyl)methylidene]amino]thiourea
PubChem CID126610779
Molecular FormulaC14H11Br2N3O2S
Molecular Weight445.14 g/mol
Exact Mass442.89
IUPAC Name[(E)-[(3,5-dibromophenyl)-(3,5-dihydroxyphenyl)methylidene]amino]thiourea
SMILESNC(=S)N/N=C(\c1cc(O)cc(O)c1)c1cc(Br)cc(Br)c1
InChIInChI=1S/C14H11Br2N3O2S/c15-9-1-7(2-10(16)5-9)13(18-19-14(17)22)8-3-11(20)6-12(21)4-8/h1-6,20-21H,(H3,17,19,22)/b18-13-
InChIKeyJYPVUHROLLUJIR-AQTBWJFISA-N
XLogP3.21
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.14
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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)-(3,5-dihydroxyphenyl)methylidene]amino]thiourea?
The IUPAC name of [(E)-[(3,5-dibromophenyl)-(3,5-dihydroxyphenyl)methylidene]amino]thiourea (CID 126610779) is [(E)-[(3,5-dibromophenyl)-(3,5-dihydroxyphenyl)methylidene]amino]thiourea.
What is the SMILES notation for [(E)-[(3,5-dibromophenyl)-(3,5-dihydroxyphenyl)methylidene]amino]thiourea?
The canonical SMILES for [(E)-[(3,5-dibromophenyl)-(3,5-dihydroxyphenyl)methylidene]amino]thiourea is NC(=S)N/N=C(\c1cc(O)cc(O)c1)c1cc(Br)cc(Br)c1.
What is the InChIKey of [(E)-[(3,5-dibromophenyl)-(3,5-dihydroxyphenyl)methylidene]amino]thiourea?
The InChIKey is JYPVUHROLLUJIR-AQTBWJFISA-N. The full InChI is InChI=1S/C14H11Br2N3O2S/c15-9-1-7(2-10(16)5-9)13(18-19-14(17)22)8-3-11(20)6-12(21)4-8/h1-6,20-21H,(H3,17,19,22)/b18-13-.
What are the key properties of [(E)-[(3,5-dibromophenyl)-(3,5-dihydroxyphenyl)methylidene]amino]thiourea?
[(E)-[(3,5-dibromophenyl)-(3,5-dihydroxyphenyl)methylidene]amino]thiourea has a molecular weight of 445.14 g/mol, XLogP of 3.21, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(3,5-dibromophenyl)-(3,5-dihydroxyphenyl)methylidene]amino]thiourea is sourced from PubChem (CID 126610779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).