3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea

C22H25ClF3N3O2S — CID 3646312

IUPAC3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
SMILESCOc1ccc(CN(CCN2CCOCC2)C(=S)Nc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C22H25ClF3N3O2S/c1-30-18-5-2-16(3-6-18)15-29(9-8-28-10-12-31-13-11-28)21(32)27-20-7-4-17(14-19(20)23)22(24,25)26/h2-7,14H,8-13,15H2,1H3,(H,27,32)
InChIKeyXJODWOGCWDBTKI-UHFFFAOYSA-N
MW487.98 g/mol
LogP4.90
Rot. Bonds7

About 3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea

3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea (PubChem CID 3646312) has the molecular formula C22H25ClF3N3O2S and a molecular weight of 487.98 g/mol. Its IUPAC name is 3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
PubChem CID3646312
Molecular FormulaC22H25ClF3N3O2S
Molecular Weight487.98 g/mol
Exact Mass487.13
IUPAC Name3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
SMILESCOc1ccc(CN(CCN2CCOCC2)C(=S)Nc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C22H25ClF3N3O2S/c1-30-18-5-2-16(3-6-18)15-29(9-8-28-10-12-31-13-11-28)21(32)27-20-7-4-17(14-19(20)23)22(24,25)26/h2-7,14H,8-13,15H2,1H3,(H,27,32)
InChIKeyXJODWOGCWDBTKI-UHFFFAOYSA-N
XLogP4.90
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.98
LogP ≤ 54.90
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

3-(2,5-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 17370454
3-(2-chloro-4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 5169082
3-(4-chloro-3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 4192719
3-(3-chloro-2-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3259345
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4548471
1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylthiourea
CID 4112704
3-(2-chloro-4-methylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 5112436
1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4245013
3-(5-chloro-2-methoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 23097864
1-[(4-methoxyphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 5067583
1-[(4-tert-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4110122
3-(2-chloro-4-methylphenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4088328

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea (CID 3646312) is 3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea is COc1ccc(CN(CCN2CCOCC2)C(=S)Nc2ccc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is XJODWOGCWDBTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N3O2S/c1-30-18-5-2-16(3-6-18)15-29(9-8-28-10-12-31-13-11-28)21(32)27-20-7-4-17(14-19(20)23)22(24,25)26/h2-7,14H,8-13,15H2,1H3,(H,27,32).
What are the key properties of 3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 487.98 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 3646312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).