1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea

C17H25N3O2S — CID 135816139

IUPAC1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
SMILESCCOc1cccc(/C=N/NC(=S)N[C@H]2CCCC[C@@H]2C)c1O
InChIInChI=1S/C17H25N3O2S/c1-3-22-15-10-6-8-13(16(15)21)11-18-20-17(23)19-14-9-5-4-7-12(14)2/h6,8,10-12,14,21H,3-5,7,9H2,1-2H3,(H2,19,20,23)/b18-11+/t12-,14-/m0/s1
InChIKeyKKAPIMRFCZNGSP-GXQGCUQHSA-N
MW335.47 g/mol
LogP3.17
Rot. Bonds5

About 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea

1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea (PubChem CID 135816139) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
PubChem CID135816139
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
SMILESCCOc1cccc(/C=N/NC(=S)N[C@H]2CCCC[C@@H]2C)c1O
InChIInChI=1S/C17H25N3O2S/c1-3-22-15-10-6-8-13(16(15)21)11-18-20-17(23)19-14-9-5-4-7-12(14)2/h6,8,10-12,14,21H,3-5,7,9H2,1-2H3,(H2,19,20,23)/b18-11+/t12-,14-/m0/s1
InChIKeyKKAPIMRFCZNGSP-GXQGCUQHSA-N
XLogP3.17
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.17
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-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 9122065
1-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 9122184
1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 135731060
1-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 9122213
1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135748795
1-(2-bicyclo[2.2.1]heptanyl)-3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135781374
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 136766667
1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 9122275
1-(2,3-dimethylphenyl)-3-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea
CID 2382768
1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-methylprop-2-enyl)thiourea
CID 135676197
1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 135816156
1-(2,4-dimethylphenyl)-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea
CID 135715701

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea (CID 135816139) is 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea is CCOc1cccc(/C=N/NC(=S)N[C@H]2CCCC[C@@H]2C)c1O.
What is the InChIKey of 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The InChIKey is KKAPIMRFCZNGSP-GXQGCUQHSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-3-22-15-10-6-8-13(16(15)21)11-18-20-17(23)19-14-9-5-4-7-12(14)2/h6,8,10-12,14,21H,3-5,7,9H2,1-2H3,(H2,19,20,23)/b18-11+/t12-,14-/m0/s1.
What are the key properties of 1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea has a molecular weight of 335.47 g/mol, XLogP of 3.17, 5 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-[(1S,2S)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 135816139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).