1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea

C17H19N3O2S — CID 135731060

IUPAC1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
SMILESCCOc1cccc(/C=N/NC(=S)Nc2ccc(C)cc2)c1O
InChIInChI=1S/C17H19N3O2S/c1-3-22-15-6-4-5-13(16(15)21)11-18-20-17(23)19-14-9-7-12(2)8-10-14/h4-11,21H,3H2,1-2H3,(H2,19,20,23)/b18-11+
InChIKeyKNJWMRRCEHXUAG-WOJGMQOQSA-N
MW329.43 g/mol
LogP3.42
Rot. Bonds5

About 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea

1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea (PubChem CID 135731060) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
PubChem CID135731060
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
SMILESCCOc1cccc(/C=N/NC(=S)Nc2ccc(C)cc2)c1O
InChIInChI=1S/C17H19N3O2S/c1-3-22-15-6-4-5-13(16(15)21)11-18-20-17(23)19-14-9-7-12(2)8-10-14/h4-11,21H,3H2,1-2H3,(H2,19,20,23)/b18-11+
InChIKeyKNJWMRRCEHXUAG-WOJGMQOQSA-N
XLogP3.42
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-(2,4-dimethylphenyl)-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea
CID 135715701
1-(2,3-dimethylphenyl)-3-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea
CID 2382768
1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-methylprop-2-enyl)thiourea
CID 135676197
1-(4-fluorophenyl)-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135842072
methyl N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamate
CID 2643022
2-ethoxy-6-[(phenylhydrazinylidene)methyl]phenol
CID 169381520
1-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 4981057
1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 135816139
1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 136816674
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-hydroxy-3-methylbenzamide
CID 139083037
2-chloro-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 135554727
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 135644204

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea (CID 135731060) is 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea is CCOc1cccc(/C=N/NC(=S)Nc2ccc(C)cc2)c1O.
What is the InChIKey of 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea?
The InChIKey is KNJWMRRCEHXUAG-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-3-22-15-6-4-5-13(16(15)21)11-18-20-17(23)19-14-9-7-12(2)8-10-14/h4-11,21H,3H2,1-2H3,(H2,19,20,23)/b18-11+.
What are the key properties of 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea?
1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea has a molecular weight of 329.43 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 135731060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).