1-ethyl-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea

C12H17N3O2S — CID 135751899

IUPAC1-ethyl-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea
SMILESCCNC(=S)N/N=C(\C)c1ccc(OC)cc1O
InChIInChI=1S/C12H17N3O2S/c1-4-13-12(18)15-14-8(2)10-6-5-9(17-3)7-11(10)16/h5-7,16H,4H2,1-3H3,(H2,13,15,18)/b14-8+
InChIKeyAGYJHYMXASXUEI-RIYZIHGNSA-N
MW267.35 g/mol
LogP1.61
Rot. Bonds4

About 1-ethyl-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea

1-ethyl-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea (PubChem CID 135751899) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea
PubChem CID135751899
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name1-ethyl-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea
SMILESCCNC(=S)N/N=C(\C)c1ccc(OC)cc1O
InChIInChI=1S/C12H17N3O2S/c1-4-13-12(18)15-14-8(2)10-6-5-9(17-3)7-11(10)16/h5-7,16H,4H2,1-3H3,(H2,13,15,18)/b14-8+
InChIKeyAGYJHYMXASXUEI-RIYZIHGNSA-N
XLogP1.61
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.61
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-[(4-fluorophenyl)methyl]-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea
CID 135776850
N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]acetamide
CID 135767611
1-[1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-methylthiourea
CID 3005303
N-[(Z)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 136690202
2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenol
CID 137082808
1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methylthiourea
CID 135676243
2-[(E)-N-(4-chloroanilino)-C-methylcarbonimidoyl]-5-methoxyphenol;hydrochloride
CID 135675803
1-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-3-(3-methoxyphenyl)thiourea
CID 135983097
1-benzyl-3-[1-(2,5-dimethoxyphenyl)ethylideneamino]thiourea
CID 4066207
1-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135689874
4-[(4-ethoxyphenoxy)methyl]-N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]benzamide
CID 135752121
N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methoxybenzamide
CID 135738429

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea (CID 135751899) is 1-ethyl-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea is CCNC(=S)N/N=C(\C)c1ccc(OC)cc1O.
What is the InChIKey of 1-ethyl-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea?
The InChIKey is AGYJHYMXASXUEI-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-4-13-12(18)15-14-8(2)10-6-5-9(17-3)7-11(10)16/h5-7,16H,4H2,1-3H3,(H2,13,15,18)/b14-8+.
What are the key properties of 1-ethyl-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea?
1-ethyl-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea has a molecular weight of 267.35 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea is sourced from PubChem (CID 135751899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).