1-(2-methoxyethyl)-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea

C11H15N3O4S — CID 4056507

IUPAC1-(2-methoxyethyl)-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
SMILESCOCCNC(=S)NN=Cc1ccc(O)c(O)c1O
InChIInChI=1S/C11H15N3O4S/c1-18-5-4-12-11(19)14-13-6-7-2-3-8(15)10(17)9(7)16/h2-3,6,15-17H,4-5H2,1H3,(H2,12,14,19)
InChIKeyZCYMUMNRMLCTHL-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.25
Rot. Bonds5

About 1-(2-methoxyethyl)-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea

1-(2-methoxyethyl)-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea (PubChem CID 4056507) has the molecular formula C11H15N3O4S and a molecular weight of 285.32 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
PubChem CID4056507
Molecular FormulaC11H15N3O4S
Molecular Weight285.32 g/mol
Exact Mass285.08
IUPAC Name1-(2-methoxyethyl)-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
SMILESCOCCNC(=S)NN=Cc1ccc(O)c(O)c1O
InChIInChI=1S/C11H15N3O4S/c1-18-5-4-12-11(19)14-13-6-7-2-3-8(15)10(17)9(7)16/h2-3,6,15-17H,4-5H2,1H3,(H2,12,14,19)
InChIKeyZCYMUMNRMLCTHL-UHFFFAOYSA-N
XLogP0.25
TPSA106.34 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 1-(2-methoxyethyl)-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135612508
1-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135689902
1-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 5237281
1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135717529
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
CID 135452581
1-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
CID 135933853
1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135689909
2,3-dimethoxy-6-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]benzoate
CID 8978984
1-[(4-ethylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 3271002
1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 6247269
1-(2-methoxyethyl)-3-[(Z)-(5-methylthiophen-2-yl)methylideneamino]thiourea
CID 6383625
2-[2-[(Z)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetate
CID 8001644

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea (CID 4056507) is 1-(2-methoxyethyl)-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea is COCCNC(=S)NN=Cc1ccc(O)c(O)c1O.
What is the InChIKey of 1-(2-methoxyethyl)-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
The InChIKey is ZCYMUMNRMLCTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-18-5-4-12-11(19)14-13-6-7-2-3-8(15)10(17)9(7)16/h2-3,6,15-17H,4-5H2,1H3,(H2,12,14,19).
What are the key properties of 1-(2-methoxyethyl)-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
1-(2-methoxyethyl)-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea has a molecular weight of 285.32 g/mol, XLogP of 0.25, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 4056507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).