1-(3-ethoxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea

C21H28N2O2S — CID 133215662

IUPAC1-(3-ethoxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea
SMILESCCOc1cccc(NC(=S)NC(CC(C)C)c2ccc(OC)cc2)c1
InChIInChI=1S/C21H28N2O2S/c1-5-25-19-8-6-7-17(14-19)22-21(26)23-20(13-15(2)3)16-9-11-18(24-4)12-10-16/h6-12,14-15,20H,5,13H2,1-4H3,(H2,22,23,26)
InChIKeyDBCWCFLTQHABBC-UHFFFAOYSA-N
MW372.53 g/mol
LogP5.17
Rot. Bonds8

About 1-(3-ethoxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea

1-(3-ethoxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea (PubChem CID 133215662) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 1-(3-ethoxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea.

Molecular Properties

Compound Name1-(3-ethoxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea
PubChem CID133215662
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name1-(3-ethoxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea
SMILESCCOc1cccc(NC(=S)NC(CC(C)C)c2ccc(OC)cc2)c1
InChIInChI=1S/C21H28N2O2S/c1-5-25-19-8-6-7-17(14-19)22-21(26)23-20(13-15(2)3)16-9-11-18(24-4)12-10-16/h6-12,14-15,20H,5,13H2,1-4H3,(H2,22,23,26)
InChIKeyDBCWCFLTQHABBC-UHFFFAOYSA-N
XLogP5.17
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(3-ethoxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]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

1-(3-ethoxyphenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652655
1-(4-ethoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 100655920
1-[1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-methylphenyl)thiourea
CID 133215619
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-ethoxyphenyl)thiourea
CID 133216626
1-(4-ethylphenyl)-3-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 100656058
1-[1-(4-butan-2-ylphenyl)propyl]-3-(3-methoxyphenyl)thiourea
CID 19675554
1-(4-chlorophenyl)-3-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 100655735
1-(4-bromo-3-methylphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 100656269
1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3-ethoxyphenyl)thiourea
CID 100743405
1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(3-methoxyphenyl)thiourea
CID 100579625
ethyl 3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamothioylamino]benzoate
CID 100643341
ethyl 3-[[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]carbamothioylamino]-2-methylbenzoate
CID 100656864

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea?
The IUPAC name of 1-(3-ethoxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea (CID 133215662) is 1-(3-ethoxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea.
What is the SMILES notation for 1-(3-ethoxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea?
The canonical SMILES for 1-(3-ethoxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea is CCOc1cccc(NC(=S)NC(CC(C)C)c2ccc(OC)cc2)c1.
What is the InChIKey of 1-(3-ethoxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea?
The InChIKey is DBCWCFLTQHABBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-5-25-19-8-6-7-17(14-19)22-21(26)23-20(13-15(2)3)16-9-11-18(24-4)12-10-16/h6-12,14-15,20H,5,13H2,1-4H3,(H2,22,23,26).
What are the key properties of 1-(3-ethoxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea?
1-(3-ethoxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea has a molecular weight of 372.53 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea is sourced from PubChem (CID 133215662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).