[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea

C9H11N3O2S — CID 135434842

IUPAC[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(N)=S)ccc1O
InChIInChI=1S/C9H11N3O2S/c1-14-8-4-6(2-3-7(8)13)5-11-12-9(10)15/h2-5,13H,1H3,(H3,10,12,15)/b11-5+
InChIKeyFJQYXPHDGKUTQE-VZUCSPMQSA-N
MW225.27 g/mol
LogP0.57
Rot. Bonds3

About [(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea

[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea (PubChem CID 135434842) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is [(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
PubChem CID135434842
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Name[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(N)=S)ccc1O
InChIInChI=1S/C9H11N3O2S/c1-14-8-4-6(2-3-7(8)13)5-11-12-9(10)15/h2-5,13H,1H3,(H3,10,12,15)/b11-5+
InChIKeyFJQYXPHDGKUTQE-VZUCSPMQSA-N
XLogP0.57
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 [(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea (CID 135434842) is [(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea is COc1cc(/C=N/NC(N)=S)ccc1O.
What is the InChIKey of [(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is FJQYXPHDGKUTQE-VZUCSPMQSA-N. The full InChI is InChI=1S/C9H11N3O2S/c1-14-8-4-6(2-3-7(8)13)5-11-12-9(10)15/h2-5,13H,1H3,(H3,10,12,15)/b11-5+.
What are the key properties of [(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea?
[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 225.27 g/mol, XLogP of 0.57, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135434842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).