3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea

C20H22ClF3N4OS — CID 4548471

IUPAC3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESFC(F)(F)c1ccc(Cl)c(NC(=S)N(CCN2CCOCC2)Cc2cccnc2)c1
InChIInChI=1S/C20H22ClF3N4OS/c21-17-4-3-16(20(22,23)24)12-18(17)26-19(30)28(14-15-2-1-5-25-13-15)7-6-27-8-10-29-11-9-27/h1-5,12-13H,6-11,14H2,(H,26,30)
InChIKeyPYNBGXGLTDXWCF-UHFFFAOYSA-N
MW458.94 g/mol
LogP4.28
Rot. Bonds6

About 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea

3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 4548471) has the molecular formula C20H22ClF3N4OS and a molecular weight of 458.94 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea
PubChem CID4548471
Molecular FormulaC20H22ClF3N4OS
Molecular Weight458.94 g/mol
Exact Mass458.12
IUPAC Name3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESFC(F)(F)c1ccc(Cl)c(NC(=S)N(CCN2CCOCC2)Cc2cccnc2)c1
InChIInChI=1S/C20H22ClF3N4OS/c21-17-4-3-16(20(22,23)24)12-18(17)26-19(30)28(14-15-2-1-5-25-13-15)7-6-27-8-10-29-11-9-27/h1-5,12-13H,6-11,14H2,(H,26,30)
InChIKeyPYNBGXGLTDXWCF-UHFFFAOYSA-N
XLogP4.28
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.94
LogP ≤ 54.28
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-(2,3-dichlorophenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17371072
3-(3,5-dimethylphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17371007
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 23095614
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 22781147
3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3646312
3-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4319541
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea
CID 23094990
2-morpholin-4-yl-N-(pyridin-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 43817948
1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4245013
1-benzyl-1-(3-morpholin-4-ylpropyl)-3-pyridin-3-ylthiourea
CID 17370493
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea (CID 4548471) is 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea is FC(F)(F)c1ccc(Cl)c(NC(=S)N(CCN2CCOCC2)Cc2cccnc2)c1.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is PYNBGXGLTDXWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N4OS/c21-17-4-3-16(20(22,23)24)12-18(17)26-19(30)28(14-15-2-1-5-25-13-15)7-6-27-8-10-29-11-9-27/h1-5,12-13H,6-11,14H2,(H,26,30).
What are the key properties of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea?
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 458.94 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 4548471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).