1-(3-chloro-4-fluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea

C21H25ClFN3OS — CID 55639574

IUPAC1-(3-chloro-4-fluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea
SMILESCC1CN(Cc2ccc(CNC(=S)Nc3ccc(F)c(Cl)c3)cc2)CC(C)O1
InChIInChI=1S/C21H25ClFN3OS/c1-14-11-26(12-15(2)27-14)13-17-5-3-16(4-6-17)10-24-21(28)25-18-7-8-20(23)19(22)9-18/h3-9,14-15H,10-13H2,1-2H3,(H2,24,25,28)
InChIKeyQRJKHIAEWCUQBX-UHFFFAOYSA-N
MW421.97 g/mol
LogP4.57
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea

1-(3-chloro-4-fluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea (PubChem CID 55639574) has the molecular formula C21H25ClFN3OS and a molecular weight of 421.97 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea
PubChem CID55639574
Molecular FormulaC21H25ClFN3OS
Molecular Weight421.97 g/mol
Exact Mass421.14
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea
SMILESCC1CN(Cc2ccc(CNC(=S)Nc3ccc(F)c(Cl)c3)cc2)CC(C)O1
InChIInChI=1S/C21H25ClFN3OS/c1-14-11-26(12-15(2)27-14)13-17-5-3-16(4-6-17)10-24-21(28)25-18-7-8-20(23)19(22)9-18/h3-9,14-15H,10-13H2,1-2H3,(H2,24,25,28)
InChIKeyQRJKHIAEWCUQBX-UHFFFAOYSA-N
XLogP4.57
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.97
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-difluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea
CID 55639604
1-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 51940497
1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-phenylethyl)thiourea
CID 55639634
1-(4-chloro-3-fluorophenyl)-3-[[4-[[(4-chloro-3-fluorophenyl)carbamothioylamino]methyl]phenyl]methyl]thiourea
CID 2421054
1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-fluorophenyl)urea
CID 86979768
1-(3-chloro-4-fluorophenyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]thiourea
CID 100748089
1-[(2,5-difluorophenyl)methyl]-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111902582
1-(3-chloro-4-fluorophenyl)-3-propylthiourea
CID 8618876
N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]ethanamine
CID 104960940
1-(3-chloro-4-fluorophenyl)-3-[(2-fluorophenyl)methyl]thiourea
CID 8749644
1-(3-chloro-4-fluorophenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]thiourea
CID 133216819
1-(3-chloro-4-fluorophenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100739204

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea (CID 55639574) is 1-(3-chloro-4-fluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea is CC1CN(Cc2ccc(CNC(=S)Nc3ccc(F)c(Cl)c3)cc2)CC(C)O1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea?
The InChIKey is QRJKHIAEWCUQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3OS/c1-14-11-26(12-15(2)27-14)13-17-5-3-16(4-6-17)10-24-21(28)25-18-7-8-20(23)19(22)9-18/h3-9,14-15H,10-13H2,1-2H3,(H2,24,25,28).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea has a molecular weight of 421.97 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea is sourced from PubChem (CID 55639574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).