1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[3-(trifluoromethyl)phenyl]thiourea

C22H25ClF3N3OS — CID 4245013

IUPAC1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)N(CCCN2CCOCC2)Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C22H25ClF3N3OS/c23-19-7-5-17(6-8-19)16-29(10-2-9-28-11-13-30-14-12-28)21(31)27-20-4-1-3-18(15-20)22(24,25)26/h1,3-8,15H,2,9-14,16H2,(H,27,31)
InChIKeyCYEJOMUFGWCKFP-UHFFFAOYSA-N
MW471.98 g/mol
LogP5.28
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[3-(trifluoromethyl)phenyl]thiourea

1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 4245013) has the molecular formula C22H25ClF3N3OS and a molecular weight of 471.98 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID4245013
Molecular FormulaC22H25ClF3N3OS
Molecular Weight471.98 g/mol
Exact Mass471.14
IUPAC Name1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)N(CCCN2CCOCC2)Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C22H25ClF3N3OS/c23-19-7-5-17(6-8-19)16-29(10-2-9-28-11-13-30-14-12-28)21(31)27-20-4-1-3-18(15-20)22(24,25)26/h1,3-8,15H,2,9-14,16H2,(H,27,31)
InChIKeyCYEJOMUFGWCKFP-UHFFFAOYSA-N
XLogP5.28
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.98
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-fluorophenyl)-1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 17370476
1-[(4-fluorophenyl)methyl]-3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4601271
1-[(3-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 3628977
1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trimethylphenyl)thiourea
CID 4243872
1-[(4-tert-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4110122
3-(4-ethylphenyl)-1-[(4-ethylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3526312
1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-phenylethyl)thiourea
CID 4049600
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 23095614
3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3646312
3-[3,5-bis(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 42701252
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea
CID 23094990
1-benzyl-1-(3-morpholin-4-ylpropyl)-3-pyridin-3-ylthiourea
CID 17370493

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 4245013) is 1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[3-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1cccc(NC(=S)N(CCCN2CCOCC2)Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is CYEJOMUFGWCKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N3OS/c23-19-7-5-17(6-8-19)16-29(10-2-9-28-11-13-30-14-12-28)21(31)27-20-4-1-3-18(15-20)22(24,25)26/h1,3-8,15H,2,9-14,16H2,(H,27,31).
What are the key properties of 1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 471.98 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 4245013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).