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

C18H21N3O2S — CID 135715701

IUPAC1-(2,4-dimethylphenyl)-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea
SMILESCCOc1cccc(/C=N/NC(=S)Nc2ccc(C)cc2C)c1O
InChIInChI=1S/C18H21N3O2S/c1-4-23-16-7-5-6-14(17(16)22)11-19-21-18(24)20-15-9-8-12(2)10-13(15)3/h5-11,22H,4H2,1-3H3,(H2,20,21,24)/b19-11+
InChIKeyJDBONJDWVZRCQR-YBFXNURJSA-N
MW343.45 g/mol
LogP3.73
Rot. Bonds5

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

1-(2,4-dimethylphenyl)-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 135715701) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea
PubChem CID135715701
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name1-(2,4-dimethylphenyl)-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea
SMILESCCOc1cccc(/C=N/NC(=S)Nc2ccc(C)cc2C)c1O
InChIInChI=1S/C18H21N3O2S/c1-4-23-16-7-5-6-14(17(16)22)11-19-21-18(24)20-15-9-8-12(2)10-13(15)3/h5-11,22H,4H2,1-3H3,(H2,20,21,24)/b19-11+
InChIKeyJDBONJDWVZRCQR-YBFXNURJSA-N
XLogP3.73
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.73
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-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 135731060
1-(2,3-dimethylphenyl)-3-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea
CID 2382768
2-[(2,4-dimethylphenyl)iminomethyl]-6-ethoxyphenol
CID 135657453
1-(2,4-dimethylphenyl)-3-[(3-hydroxyphenyl)methylideneamino]thiourea
CID 85063930
1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-methylprop-2-enyl)thiourea
CID 135676197
2-chloro-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 135554727
2-(2,4-dimethylanilino)-N-[(2-ethoxyphenyl)methylideneamino]acetamide
CID 968035
2-(2,4-dimethylanilino)-N-[(Z)-(2-ethoxyphenyl)methylideneamino]acetamide
CID 5427807
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-hydroxy-3-methylbenzamide
CID 139083037
methyl N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamate
CID 2643022
2-(2,4-dimethylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136899302
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 135644204

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea (CID 135715701) is 1-(2,4-dimethylphenyl)-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea is CCOc1cccc(/C=N/NC(=S)Nc2ccc(C)cc2C)c1O.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is JDBONJDWVZRCQR-YBFXNURJSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-4-23-16-7-5-6-14(17(16)22)11-19-21-18(24)20-15-9-8-12(2)10-13(15)3/h5-11,22H,4H2,1-3H3,(H2,20,21,24)/b19-11+.
What are the key properties of 1-(2,4-dimethylphenyl)-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea?
1-(2,4-dimethylphenyl)-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 343.45 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135715701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).