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

C8H9N3O3S — CID 135857443

IUPAC[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C8H9N3O3S/c9-8(15)11-10-3-4-1-2-5(12)7(14)6(4)13/h1-3,12-14H,(H3,9,11,15)/b10-3+
InChIKeyRINULCHNTUSVFV-XCVCLJGOSA-N
MW227.25 g/mol
LogP-0.03
Rot. Bonds2

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

[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea (PubChem CID 135857443) has the molecular formula C8H9N3O3S and a molecular weight of 227.25 g/mol. Its IUPAC name is [(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
PubChem CID135857443
Molecular FormulaC8H9N3O3S
Molecular Weight227.25 g/mol
Exact Mass227.04
IUPAC Name[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C8H9N3O3S/c9-8(15)11-10-3-4-1-2-5(12)7(14)6(4)13/h1-3,12-14H,(H3,9,11,15)/b10-3+
InChIKeyRINULCHNTUSVFV-XCVCLJGOSA-N
XLogP-0.03
TPSA111.10 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 5-0.03
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)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea (CID 135857443) is [(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea is NC(=S)N/N=C/c1ccc(O)c(O)c1O.
What is the InChIKey of [(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
The InChIKey is RINULCHNTUSVFV-XCVCLJGOSA-N. The full InChI is InChI=1S/C8H9N3O3S/c9-8(15)11-10-3-4-1-2-5(12)7(14)6(4)13/h1-3,12-14H,(H3,9,11,15)/b10-3+.
What are the key properties of [(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea has a molecular weight of 227.25 g/mol, XLogP of -0.03, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135857443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).