3-(3,5-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methoxyphenyl)methyl]thiourea

C23H28N4OS — CID 3392125

IUPAC3-(3,5-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CN(CCCn2ccnc2)C(=S)Nc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C23H28N4OS/c1-18-13-19(2)15-21(14-18)25-23(29)27(11-4-10-26-12-9-24-17-26)16-20-5-7-22(28-3)8-6-20/h5-9,12-15,17H,4,10-11,16H2,1-3H3,(H,25,29)
InChIKeyVXCHRICBJWOVGY-UHFFFAOYSA-N
MW408.57 g/mol
LogP4.80
Rot. Bonds8

About 3-(3,5-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methoxyphenyl)methyl]thiourea

3-(3,5-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 3392125) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methoxyphenyl)methyl]thiourea
PubChem CID3392125
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name3-(3,5-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CN(CCCn2ccnc2)C(=S)Nc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C23H28N4OS/c1-18-13-19(2)15-21(14-18)25-23(29)27(11-4-10-26-12-9-24-17-26)16-20-5-7-22(28-3)8-6-20/h5-9,12-15,17H,4,10-11,16H2,1-3H3,(H,25,29)
InChIKeyVXCHRICBJWOVGY-UHFFFAOYSA-N
XLogP4.80
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-ethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)urea
CID 47023595
3-(2-chloro-4-methoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea
CID 4205095
1-[(2-chlorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(3-methoxyphenyl)thiourea
CID 4570004
1-[(2-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(4-methoxy-2-methylphenyl)thiourea
CID 4549002
3-(3-chloro-2-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methylphenyl)methyl]thiourea
CID 4083329
3-(3-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea
CID 4198896
1-(3,5-dimethylphenyl)-3-(3-imidazol-1-ylpropyl)thiourea
CID 4506024
3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-propylthiourea
CID 9217139
3-(3-chloro-4-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea
CID 4110485
1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-prop-2-enylthiourea
CID 4688008
3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)thiourea
CID 5105028
3-(3,5-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea
CID 4105353

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 3-(3,5-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methoxyphenyl)methyl]thiourea (CID 3392125) is 3-(3,5-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 3-(3,5-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CN(CCCn2ccnc2)C(=S)Nc2cc(C)cc(C)c2)cc1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is VXCHRICBJWOVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-18-13-19(2)15-21(14-18)25-23(29)27(11-4-10-26-12-9-24-17-26)16-20-5-7-22(28-3)8-6-20/h5-9,12-15,17H,4,10-11,16H2,1-3H3,(H,25,29).
What are the key properties of 3-(3,5-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methoxyphenyl)methyl]thiourea?
3-(3,5-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 408.57 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 3392125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).