[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea

C9H11N3O3S — CID 135672134

IUPAC[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)c1ccc(O)c(O)c1O
InChIInChI=1S/C9H11N3O3S/c1-4(11-12-9(10)16)5-2-3-6(13)8(15)7(5)14/h2-3,13-15H,1H3,(H3,10,12,16)/b11-4+
InChIKeyQXCXUXKLHMKBGN-NYYWCZLTSA-N
MW241.27 g/mol
LogP0.36
Rot. Bonds2

About [(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea

[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea (PubChem CID 135672134) has the molecular formula C9H11N3O3S and a molecular weight of 241.27 g/mol. Its IUPAC name is [(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea
PubChem CID135672134
Molecular FormulaC9H11N3O3S
Molecular Weight241.27 g/mol
Exact Mass241.05
IUPAC Name[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)c1ccc(O)c(O)c1O
InChIInChI=1S/C9H11N3O3S/c1-4(11-12-9(10)16)5-2-3-6(13)8(15)7(5)14/h2-3,13-15H,1H3,(H3,10,12,16)/b11-4+
InChIKeyQXCXUXKLHMKBGN-NYYWCZLTSA-N
XLogP0.36
TPSA111.10 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea?
The IUPAC name of [(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea (CID 135672134) is [(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea.
What is the SMILES notation for [(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea?
The canonical SMILES for [(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea is C/C(=N\NC(N)=S)c1ccc(O)c(O)c1O.
What is the InChIKey of [(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea?
The InChIKey is QXCXUXKLHMKBGN-NYYWCZLTSA-N. The full InChI is InChI=1S/C9H11N3O3S/c1-4(11-12-9(10)16)5-2-3-6(13)8(15)7(5)14/h2-3,13-15H,1H3,(H3,10,12,16)/b11-4+.
What are the key properties of [(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea?
[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea has a molecular weight of 241.27 g/mol, XLogP of 0.36, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea is sourced from PubChem (CID 135672134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).