1-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-1-(3,3,5-trimethylcyclohexyl)thiourea

C25H33N3O2S — CID 20849757

IUPAC1-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-1-(3,3,5-trimethylcyclohexyl)thiourea
SMILESCOc1ccc(/C=N/N(C(N)=S)C2CC(C)CC(C)(C)C2)cc1OCc1ccccc1
InChIInChI=1S/C25H33N3O2S/c1-18-12-21(15-25(2,3)14-18)28(24(26)31)27-16-20-10-11-22(29-4)23(13-20)30-17-19-8-6-5-7-9-19/h5-11,13,16,18,21H,12,14-15,17H2,1-4H3,(H2,26,31)/b27-16+
InChIKeyQXAHBXLDFBIIQI-JVWAILMASA-N
MW439.63 g/mol
LogP5.37
Rot. Bonds7

About 1-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-1-(3,3,5-trimethylcyclohexyl)thiourea

1-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-1-(3,3,5-trimethylcyclohexyl)thiourea (PubChem CID 20849757) has the molecular formula C25H33N3O2S and a molecular weight of 439.63 g/mol. Its IUPAC name is 1-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-1-(3,3,5-trimethylcyclohexyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-1-(3,3,5-trimethylcyclohexyl)thiourea
PubChem CID20849757
Molecular FormulaC25H33N3O2S
Molecular Weight439.63 g/mol
Exact Mass439.23
IUPAC Name1-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-1-(3,3,5-trimethylcyclohexyl)thiourea
SMILESCOc1ccc(/C=N/N(C(N)=S)C2CC(C)CC(C)(C)C2)cc1OCc1ccccc1
InChIInChI=1S/C25H33N3O2S/c1-18-12-21(15-25(2,3)14-18)28(24(26)31)27-16-20-10-11-22(29-4)23(13-20)30-17-19-8-6-5-7-9-19/h5-11,13,16,18,21H,12,14-15,17H2,1-4H3,(H2,26,31)/b27-16+
InChIKeyQXAHBXLDFBIIQI-JVWAILMASA-N
XLogP5.37
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.63
LogP ≤ 55.37
H-Bond Donors ≤ 51
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'}

Analyze 1-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-1-(3,3,5-trimethylcyclohexyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-N-phenylaniline
CID 4065737
N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-methylmethanamine
CID 96885458
1-methoxy-4-[2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-2-phenylmethoxybenzene
CID 54382192
N'-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]oxamide
CID 6910290
ethyl N-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]carbamate
CID 6902975
N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(4-methoxy-3-phenylmethoxyphenyl)methanimine
CID 4283687
2-[1-fluoro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110275
(1R,2S,6S,7R)-4-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124535667
1-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 3884950
(E)-N-[(4-tert-butylphenyl)methoxy]-1-(4-methoxy-3-phenylmethoxyphenyl)methanimine
CID 6906138
4-fluoro-N-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]aniline
CID 110840797
N-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]pyridin-2-amine
CID 5008756

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-1-(3,3,5-trimethylcyclohexyl)thiourea?
The IUPAC name of 1-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-1-(3,3,5-trimethylcyclohexyl)thiourea (CID 20849757) is 1-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-1-(3,3,5-trimethylcyclohexyl)thiourea.
What is the SMILES notation for 1-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-1-(3,3,5-trimethylcyclohexyl)thiourea?
The canonical SMILES for 1-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-1-(3,3,5-trimethylcyclohexyl)thiourea is COc1ccc(/C=N/N(C(N)=S)C2CC(C)CC(C)(C)C2)cc1OCc1ccccc1.
What is the InChIKey of 1-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-1-(3,3,5-trimethylcyclohexyl)thiourea?
The InChIKey is QXAHBXLDFBIIQI-JVWAILMASA-N. The full InChI is InChI=1S/C25H33N3O2S/c1-18-12-21(15-25(2,3)14-18)28(24(26)31)27-16-20-10-11-22(29-4)23(13-20)30-17-19-8-6-5-7-9-19/h5-11,13,16,18,21H,12,14-15,17H2,1-4H3,(H2,26,31)/b27-16+.
What are the key properties of 1-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-1-(3,3,5-trimethylcyclohexyl)thiourea?
1-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-1-(3,3,5-trimethylcyclohexyl)thiourea has a molecular weight of 439.63 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-1-(3,3,5-trimethylcyclohexyl)thiourea is sourced from PubChem (CID 20849757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).