1-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea

C18H27N3O2S — CID 9122184

IUPAC1-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
SMILESCCOc1ccc(/C=N\NC(=S)N[C@H]2CCCC[C@@H]2C)cc1OC
InChIInChI=1S/C18H27N3O2S/c1-4-23-16-10-9-14(11-17(16)22-3)12-19-21-18(24)20-15-8-6-5-7-13(15)2/h9-13,15H,4-8H2,1-3H3,(H2,20,21,24)/b19-12-/t13-,15-/m0/s1
InChIKeyCXUBYCSDUQHEGT-VOFUZEFRSA-N
MW349.50 g/mol
LogP3.47
Rot. Bonds6

About 1-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea

1-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea (PubChem CID 9122184) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
PubChem CID9122184
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name1-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
SMILESCCOc1ccc(/C=N\NC(=S)N[C@H]2CCCC[C@@H]2C)cc1OC
InChIInChI=1S/C18H27N3O2S/c1-4-23-16-10-9-14(11-17(16)22-3)12-19-21-18(24)20-15-8-6-5-7-13(15)2/h9-13,15H,4-8H2,1-3H3,(H2,20,21,24)/b19-12-/t13-,15-/m0/s1
InChIKeyCXUBYCSDUQHEGT-VOFUZEFRSA-N
XLogP3.47
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-cyclohexyl-3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]thiourea
CID 4216944
[2-methoxy-4-[(Z)-[[(1R,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl] cyclopropanecarboxylate
CID 9122345
1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 135816156
1-cyclohexyl-3-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 7933914
1-cyclohexyl-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 717820
1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 9122275
1-cyclohexyl-3-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 5397037
1-cyclohexyl-3-[(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea
CID 19169990
1-cyclohexyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea
CID 98228966
1-cyclohexyl-3-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 112538633
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(4-methylphenyl)methylideneamino]thiourea
CID 9122245
1-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-cyclohexylthiourea
CID 110339920

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea (CID 9122184) is 1-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea is CCOc1ccc(/C=N\NC(=S)N[C@H]2CCCC[C@@H]2C)cc1OC.
What is the InChIKey of 1-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The InChIKey is CXUBYCSDUQHEGT-VOFUZEFRSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-4-23-16-10-9-14(11-17(16)22-3)12-19-21-18(24)20-15-8-6-5-7-13(15)2/h9-13,15H,4-8H2,1-3H3,(H2,20,21,24)/b19-12-/t13-,15-/m0/s1.
What are the key properties of 1-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
1-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea has a molecular weight of 349.50 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 9122184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).