1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-methylprop-2-enyl)thiourea

C14H19N3O2S — CID 135676197

IUPAC1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)N/N=C/c1cccc(OCC)c1O
InChIInChI=1S/C14H19N3O2S/c1-4-19-12-7-5-6-11(13(12)18)9-16-17-14(20)15-8-10(2)3/h5-7,9,18H,2,4,8H2,1,3H3,(H2,15,17,20)/b16-9+
InChIKeyNXOQEKUFIJXYLX-CXUHLZMHSA-N
MW293.39 g/mol
LogP2.16
Rot. Bonds6

About 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-methylprop-2-enyl)thiourea

1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-methylprop-2-enyl)thiourea (PubChem CID 135676197) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-methylprop-2-enyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-methylprop-2-enyl)thiourea
PubChem CID135676197
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)N/N=C/c1cccc(OCC)c1O
InChIInChI=1S/C14H19N3O2S/c1-4-19-12-7-5-6-11(13(12)18)9-16-17-14(20)15-8-10(2)3/h5-7,9,18H,2,4,8H2,1,3H3,(H2,15,17,20)/b16-9+
InChIKeyNXOQEKUFIJXYLX-CXUHLZMHSA-N
XLogP2.16
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.16
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': 'isolated_alkene', '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
1-(2,4-dimethylphenyl)-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea
CID 135715701
methyl N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamate
CID 2643022
2-ethoxy-6-[(phenylhydrazinylidene)methyl]phenol
CID 169381520
1-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6085782
1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 135816139
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-hydroxy-3-methylbenzamide
CID 139083037
4-ethoxy-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]benzamide
CID 135702023
N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 136720788
N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(2-methylanilino)acetamide
CID 136908099
N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]dodecanamide
CID 3536495

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-methylprop-2-enyl)thiourea?
The IUPAC name of 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-methylprop-2-enyl)thiourea (CID 135676197) is 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-methylprop-2-enyl)thiourea.
What is the SMILES notation for 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-methylprop-2-enyl)thiourea?
The canonical SMILES for 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-methylprop-2-enyl)thiourea is C=C(C)CNC(=S)N/N=C/c1cccc(OCC)c1O.
What is the InChIKey of 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-methylprop-2-enyl)thiourea?
The InChIKey is NXOQEKUFIJXYLX-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-4-19-12-7-5-6-11(13(12)18)9-16-17-14(20)15-8-10(2)3/h5-7,9,18H,2,4,8H2,1,3H3,(H2,15,17,20)/b16-9+.
What are the key properties of 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-methylprop-2-enyl)thiourea?
1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-methylprop-2-enyl)thiourea has a molecular weight of 293.39 g/mol, XLogP of 2.16, 6 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-(2-methylprop-2-enyl)thiourea is sourced from PubChem (CID 135676197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).