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

C8H9N3O2S — CID 135488445

IUPAC[(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C8H9N3O2S/c9-8(14)11-10-4-5-1-2-6(12)7(13)3-5/h1-4,12-13H,(H3,9,11,14)/b10-4+
InChIKeyWJUCYWPKZJPHEF-ONNFQVAWSA-N
MW211.25 g/mol
LogP0.26
Rot. Bonds2

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

[(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea (PubChem CID 135488445) has the molecular formula C8H9N3O2S and a molecular weight of 211.25 g/mol. Its IUPAC name is [(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea
PubChem CID135488445
Molecular FormulaC8H9N3O2S
Molecular Weight211.25 g/mol
Exact Mass211.04
IUPAC Name[(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C8H9N3O2S/c9-8(14)11-10-4-5-1-2-6(12)7(13)3-5/h1-4,12-13H,(H3,9,11,14)/b10-4+
InChIKeyWJUCYWPKZJPHEF-ONNFQVAWSA-N
XLogP0.26
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 50.26
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)-(3,4-dihydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea (CID 135488445) is [(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea is NC(=S)N/N=C/c1ccc(O)c(O)c1.
What is the InChIKey of [(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea?
The InChIKey is WJUCYWPKZJPHEF-ONNFQVAWSA-N. The full InChI is InChI=1S/C8H9N3O2S/c9-8(14)11-10-4-5-1-2-6(12)7(13)3-5/h1-4,12-13H,(H3,9,11,14)/b10-4+.
What are the key properties of [(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea?
[(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea has a molecular weight of 211.25 g/mol, XLogP of 0.26, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135488445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).