3-(2-chloro-4-methoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea

C21H22ClFN4OS — CID 4205095

IUPAC3-(2-chloro-4-methoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea
SMILESCOc1ccc(NC(=S)N(CCCn2ccnc2)Cc2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C21H22ClFN4OS/c1-28-18-6-7-20(19(22)13-18)25-21(29)27(10-3-9-26-11-8-24-15-26)14-16-4-2-5-17(23)12-16/h2,4-8,11-13,15H,3,9-10,14H2,1H3,(H,25,29)
InChIKeyYQBIAIHSTFSJAR-UHFFFAOYSA-N
MW432.95 g/mol
LogP4.97
Rot. Bonds8

About 3-(2-chloro-4-methoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea

3-(2-chloro-4-methoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea (PubChem CID 4205095) has the molecular formula C21H22ClFN4OS and a molecular weight of 432.95 g/mol. Its IUPAC name is 3-(2-chloro-4-methoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea.

Molecular Properties

Compound Name3-(2-chloro-4-methoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea
PubChem CID4205095
Molecular FormulaC21H22ClFN4OS
Molecular Weight432.95 g/mol
Exact Mass432.12
IUPAC Name3-(2-chloro-4-methoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea
SMILESCOc1ccc(NC(=S)N(CCCn2ccnc2)Cc2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C21H22ClFN4OS/c1-28-18-6-7-20(19(22)13-18)25-21(29)27(10-3-9-26-11-8-24-15-26)14-16-4-2-5-17(23)12-16/h2,4-8,11-13,15H,3,9-10,14H2,1H3,(H,25,29)
InChIKeyYQBIAIHSTFSJAR-UHFFFAOYSA-N
XLogP4.97
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 54.97
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-[(2-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(4-methoxy-2-methylphenyl)thiourea
CID 4549002
3-(3-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea
CID 4198896
1-[(2-chlorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(3-methoxyphenyl)thiourea
CID 4570004
3-(3,5-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 3392125
3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)thiourea
CID 5105028
3-(3-chloro-2-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methylphenyl)methyl]thiourea
CID 4083329
3-(2-chloro-4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 5169082
3-[5-chloro-2-(trifluoromethyl)phenyl]-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea
CID 4123623
3-(3-chloro-4-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea
CID 4110485
3-(2,6-diethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea
CID 5112135
3-(2-ethyl-3-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea
CID 17382552
3-(3,4-dichlorophenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methoxyphenyl)methyl]urea
CID 4204238

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea?
The IUPAC name of 3-(2-chloro-4-methoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea (CID 4205095) is 3-(2-chloro-4-methoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea.
What is the SMILES notation for 3-(2-chloro-4-methoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea?
The canonical SMILES for 3-(2-chloro-4-methoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea is COc1ccc(NC(=S)N(CCCn2ccnc2)Cc2cccc(F)c2)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-methoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea?
The InChIKey is YQBIAIHSTFSJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4OS/c1-28-18-6-7-20(19(22)13-18)25-21(29)27(10-3-9-26-11-8-24-15-26)14-16-4-2-5-17(23)12-16/h2,4-8,11-13,15H,3,9-10,14H2,1H3,(H,25,29).
What are the key properties of 3-(2-chloro-4-methoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea?
3-(2-chloro-4-methoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea has a molecular weight of 432.95 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)thiourea is sourced from PubChem (CID 4205095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).