1-ethyl-3-[(E)-1-(2-hydroxyphenyl)ethylideneamino]thiourea;hydrate

C11H17N3O2S — CID 139087298

IUPAC1-ethyl-3-[(E)-1-(2-hydroxyphenyl)ethylideneamino]thiourea;hydrate
SMILESCCNC(=S)N/N=C(\C)c1ccccc1O.O
InChIInChI=1S/C11H15N3OS.H2O/c1-3-12-11(16)14-13-8(2)9-6-4-5-7-10(9)15;/h4-7,15H,3H2,1-2H3,(H2,12,14,16);1H2/b13-8+;
InChIKeyKGUOEPCDJSTPAS-FNXZNAJJSA-N
MW255.34 g/mol
LogP0.78
Rot. Bonds3

About 1-ethyl-3-[(E)-1-(2-hydroxyphenyl)ethylideneamino]thiourea;hydrate

1-ethyl-3-[(E)-1-(2-hydroxyphenyl)ethylideneamino]thiourea;hydrate (PubChem CID 139087298) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-1-(2-hydroxyphenyl)ethylideneamino]thiourea;hydrate.

Molecular Properties

Compound Name1-ethyl-3-[(E)-1-(2-hydroxyphenyl)ethylideneamino]thiourea;hydrate
PubChem CID139087298
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name1-ethyl-3-[(E)-1-(2-hydroxyphenyl)ethylideneamino]thiourea;hydrate
SMILESCCNC(=S)N/N=C(\C)c1ccccc1O.O
InChIInChI=1S/C11H15N3OS.H2O/c1-3-12-11(16)14-13-8(2)9-6-4-5-7-10(9)15;/h4-7,15H,3H2,1-2H3,(H2,12,14,16);1H2/b13-8+;
InChIKeyKGUOEPCDJSTPAS-FNXZNAJJSA-N
XLogP0.78
TPSA88.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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'}

Analyze 1-ethyl-3-[(E)-1-(2-hydroxyphenyl)ethylideneamino]thiourea;hydrate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(E)-1-(2-hydroxyphenyl)ethylideneamino]thiourea;hydrate?
The IUPAC name of 1-ethyl-3-[(E)-1-(2-hydroxyphenyl)ethylideneamino]thiourea;hydrate (CID 139087298) is 1-ethyl-3-[(E)-1-(2-hydroxyphenyl)ethylideneamino]thiourea;hydrate.
What is the SMILES notation for 1-ethyl-3-[(E)-1-(2-hydroxyphenyl)ethylideneamino]thiourea;hydrate?
The canonical SMILES for 1-ethyl-3-[(E)-1-(2-hydroxyphenyl)ethylideneamino]thiourea;hydrate is CCNC(=S)N/N=C(\C)c1ccccc1O.O.
What is the InChIKey of 1-ethyl-3-[(E)-1-(2-hydroxyphenyl)ethylideneamino]thiourea;hydrate?
The InChIKey is KGUOEPCDJSTPAS-FNXZNAJJSA-N. The full InChI is InChI=1S/C11H15N3OS.H2O/c1-3-12-11(16)14-13-8(2)9-6-4-5-7-10(9)15;/h4-7,15H,3H2,1-2H3,(H2,12,14,16);1H2/b13-8+;.
What are the key properties of 1-ethyl-3-[(E)-1-(2-hydroxyphenyl)ethylideneamino]thiourea;hydrate?
1-ethyl-3-[(E)-1-(2-hydroxyphenyl)ethylideneamino]thiourea;hydrate has a molecular weight of 255.34 g/mol, XLogP of 0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-1-(2-hydroxyphenyl)ethylideneamino]thiourea;hydrate is sourced from PubChem (CID 139087298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).