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

C16H23N3O2S — CID 135777882

IUPAC1-cyclohexyl-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
SMILESCCOc1cc(/C=N/NC(=S)NC2CCCCC2)ccc1O
InChIInChI=1S/C16H23N3O2S/c1-2-21-15-10-12(8-9-14(15)20)11-17-19-16(22)18-13-6-4-3-5-7-13/h8-11,13,20H,2-7H2,1H3,(H2,18,19,22)/b17-11+
InChIKeyCWOMOQNROQZPFC-GZTJUZNOSA-N
MW321.45 g/mol
LogP2.92
Rot. Bonds5

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

1-cyclohexyl-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 135777882) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
PubChem CID135777882
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name1-cyclohexyl-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
SMILESCCOc1cc(/C=N/NC(=S)NC2CCCCC2)ccc1O
InChIInChI=1S/C16H23N3O2S/c1-2-21-15-10-12(8-9-14(15)20)11-17-19-16(22)18-13-6-4-3-5-7-13/h8-11,13,20H,2-7H2,1H3,(H2,18,19,22)/b17-11+
InChIKeyCWOMOQNROQZPFC-GZTJUZNOSA-N
XLogP2.92
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

2-[(2-hydroxy-3-methoxyphenyl)methylene]-N-(3-methoxypropyl)hydrazine-1-carbothioamide
CID 135452584
N1-bicyclo[2.2.1]hept-2-yl-2-(4-hydroxy-3-methoxybenzylidene)hydrazine-1-carbothioamide
CID 135520581
Hydrazinecarbothioamide, 2-[(4-hydroxy-3-methoxyphenyl)methylene]-
CID 135434842
1-[(E)-2,3-Dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-(2-methoxyethyl)thiourea
CID 9653705
{[(1E)-2-(4-ethoxy-3-hydroxyphenyl)-1-azavinyl]amino}-N-adamantanylcarboxamide
CID 17368574
4-{[(E)-3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino]-methyl}-2-methoxy-phenol
CID 135470813
1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 135519866
1-cyclohexyl-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135616073
1-butyl-3-[[(E)-(5-ethoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea
CID 135676295
1-(3,4-Dimethoxybenzylidene)-4-(4-methoxybenzyl)thiosemicarbazide
CID 6882075
[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 56931428
3-Hydroxy-4-Methoxybenzaldehyde Thiosemicarbazone
CID 6870649

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea (CID 135777882) is 1-cyclohexyl-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea is CCOc1cc(/C=N/NC(=S)NC2CCCCC2)ccc1O.
What is the InChIKey of 1-cyclohexyl-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is CWOMOQNROQZPFC-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-2-21-15-10-12(8-9-14(15)20)11-17-19-16(22)18-13-6-4-3-5-7-13/h8-11,13,20H,2-7H2,1H3,(H2,18,19,22)/b17-11+.
What are the key properties of 1-cyclohexyl-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea?
1-cyclohexyl-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 321.45 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135777882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).