1-ethyl-3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]thiourea

C13H17N3OS — CID 135842025

IUPAC1-ethyl-3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]thiourea
SMILESC=CCc1cccc(/C=N/NC(=S)NCC)c1O
InChIInChI=1S/C13H17N3OS/c1-3-6-10-7-5-8-11(12(10)17)9-15-16-13(18)14-4-2/h3,5,7-9,17H,1,4,6H2,2H3,(H2,14,16,18)/b15-9+
InChIKeyAPQLTOYWKVNELW-OQLLNIDSSA-N
MW263.37 g/mol
LogP1.94
Rot. Bonds5

About 1-ethyl-3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]thiourea

1-ethyl-3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]thiourea (PubChem CID 135842025) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]thiourea
PubChem CID135842025
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name1-ethyl-3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]thiourea
SMILESC=CCc1cccc(/C=N/NC(=S)NCC)c1O
InChIInChI=1S/C13H17N3OS/c1-3-6-10-7-5-8-11(12(10)17)9-15-16-13(18)14-4-2/h3,5,7-9,17H,1,4,6H2,2H3,(H2,14,16,18)/b15-9+
InChIKeyAPQLTOYWKVNELW-OQLLNIDSSA-N
XLogP1.94
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.94
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': '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

Salicylaldehyde Thiosemicarbazone
CID 135423926
N1-Phenethyl-2-(2-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135472960
N-bicyclo[2.2.1]hept-5-en-2-yl-2-[(2-hydroxyphenyl)methylene]-1-hydrazinecarbothioamide
CID 135488769
N1-(3-methoxypropyl)-2-(4-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135520591
[[(E)-[5-[(carbamothioylhydrazinylidene)methyl]-3-methyl-6-oxo-1-cyclohexa-2,4-dienylidene]methyl]amino]thiourea
CID 135549494
2-Hydroxy-1-naphthaldehyde N-ethylthiosemicarbazone
CID 135493221
2-(4-Cyclohexylthiosemicarbazono)methyl-phenol
CID 135676207
N1-neopentyl-2-[1-(3,5-difluoro-2-hydroxyphenyl)ethylidene]hydrazine-1-carbothioamide
CID 135445538
2-[(2,4-dihydroxyphenyl)methylene]-N-(3-methoxypropyl)-1-hydrazinecarbothioamide
CID 135520595
2-[(2-hydroxyphenyl)methylene]-N-(3-methoxypropyl)hydrazine-1-carbothioamide
CID 135452581
3-(4-Cyclohexylthiosemicarbazono)methyl-phenol
CID 9729029
4-(4-Cyclohexylthiosemicarbazono)methyl-phenol
CID 135562887

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]thiourea (CID 135842025) is 1-ethyl-3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]thiourea is C=CCc1cccc(/C=N/NC(=S)NCC)c1O.
What is the InChIKey of 1-ethyl-3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]thiourea?
The InChIKey is APQLTOYWKVNELW-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-3-6-10-7-5-8-11(12(10)17)9-15-16-13(18)14-4-2/h3,5,7-9,17H,1,4,6H2,2H3,(H2,14,16,18)/b15-9+.
What are the key properties of 1-ethyl-3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]thiourea?
1-ethyl-3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]thiourea has a molecular weight of 263.37 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135842025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).