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

C20H23ClF3N3O2S — CID 23095614

IUPAC3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea
SMILESFC(F)(F)c1ccc(Cl)c(NC(=S)N(CCCN2CCOCC2)Cc2ccco2)c1
InChIInChI=1S/C20H23ClF3N3O2S/c21-17-5-4-15(20(22,23)24)13-18(17)25-19(30)27(14-16-3-1-10-29-16)7-2-6-26-8-11-28-12-9-26/h1,3-5,10,13H,2,6-9,11-12,14H2,(H,25,30)
InChIKeyYLKFULDIAKFUEI-UHFFFAOYSA-N
MW461.94 g/mol
LogP4.87
Rot. Bonds7

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

3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 23095614) has the molecular formula C20H23ClF3N3O2S and a molecular weight of 461.94 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea
PubChem CID23095614
Molecular FormulaC20H23ClF3N3O2S
Molecular Weight461.94 g/mol
Exact Mass461.12
IUPAC Name3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea
SMILESFC(F)(F)c1ccc(Cl)c(NC(=S)N(CCCN2CCOCC2)Cc2ccco2)c1
InChIInChI=1S/C20H23ClF3N3O2S/c21-17-5-4-15(20(22,23)24)13-18(17)25-19(30)27(14-16-3-1-10-29-16)7-2-6-26-8-11-28-12-9-26/h1,3-5,10,13H,2,6-9,11-12,14H2,(H,25,30)
InChIKeyYLKFULDIAKFUEI-UHFFFAOYSA-N
XLogP4.87
TPSA40.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.94
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4548471
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-[(5-methylfuran-2-yl)methyl]thiourea
CID 22778926
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-4-ylmethyl)urea
CID 23094990
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 22778374
1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4245013
3-(2-chloro-5-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4116815
3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-pyrrolidin-1-ylpropyl)thiourea
CID 3617789
3-(4-chloro-3-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(furan-2-ylmethyl)thiourea
CID 4066551
1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-(3-piperidin-1-ylpropyl)thiourea
CID 4152519
3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3646312
3-[acetyl(furan-2-ylmethyl)amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 113118133
1-[(4-tert-butylphenyl)methyl]-3-(4-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4110122

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea (CID 23095614) is 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea is FC(F)(F)c1ccc(Cl)c(NC(=S)N(CCCN2CCOCC2)Cc2ccco2)c1.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is YLKFULDIAKFUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N3O2S/c21-17-5-4-15(20(22,23)24)13-18(17)25-19(30)27(14-16-3-1-10-29-16)7-2-6-26-8-11-28-12-9-26/h1,3-5,10,13H,2,6-9,11-12,14H2,(H,25,30).
What are the key properties of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea?
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 461.94 g/mol, XLogP of 4.87, 7 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-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 23095614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).