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

C21H25F2N3OS — CID 55639604

IUPAC1-(2,4-difluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea
SMILESCC1CN(Cc2ccc(CNC(=S)Nc3ccc(F)cc3F)cc2)CC(C)O1
InChIInChI=1S/C21H25F2N3OS/c1-14-11-26(12-15(2)27-14)13-17-5-3-16(4-6-17)10-24-21(28)25-20-8-7-18(22)9-19(20)23/h3-9,14-15H,10-13H2,1-2H3,(H2,24,25,28)
InChIKeyWPKIECQDWOLCTK-UHFFFAOYSA-N
MW405.51 g/mol
LogP4.06
Rot. Bonds5

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

1-(2,4-difluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea (PubChem CID 55639604) has the molecular formula C21H25F2N3OS and a molecular weight of 405.51 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea
PubChem CID55639604
Molecular FormulaC21H25F2N3OS
Molecular Weight405.51 g/mol
Exact Mass405.17
IUPAC Name1-(2,4-difluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea
SMILESCC1CN(Cc2ccc(CNC(=S)Nc3ccc(F)cc3F)cc2)CC(C)O1
InChIInChI=1S/C21H25F2N3OS/c1-14-11-26(12-15(2)27-14)13-17-5-3-16(4-6-17)10-24-21(28)25-20-8-7-18(22)9-19(20)23/h3-9,14-15H,10-13H2,1-2H3,(H2,24,25,28)
InChIKeyWPKIECQDWOLCTK-UHFFFAOYSA-N
XLogP4.06
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 54.06
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-(3-chloro-4-fluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea
CID 55639574
N-(2,4-difluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 2957705
1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-fluorophenyl)urea
CID 86979768
1-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 51940497
1-[(2,5-difluorophenyl)methyl]-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111902582
1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-phenylethyl)thiourea
CID 55639634
1-[(3,4-dichlorophenyl)methyl]-3-(2,4-difluorophenyl)thiourea
CID 19649393
N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]ethanamine
CID 104960940
1-(2,4-difluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea
CID 17297638
1-benzyl-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine
CID 110955004
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231794
(2S)-N-(2,4-difluorophenyl)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanamide
CID 9249053

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea (CID 55639604) is 1-(2,4-difluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea is CC1CN(Cc2ccc(CNC(=S)Nc3ccc(F)cc3F)cc2)CC(C)O1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea?
The InChIKey is WPKIECQDWOLCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3OS/c1-14-11-26(12-15(2)27-14)13-17-5-3-16(4-6-17)10-24-21(28)25-20-8-7-18(22)9-19(20)23/h3-9,14-15H,10-13H2,1-2H3,(H2,24,25,28).
What are the key properties of 1-(2,4-difluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea?
1-(2,4-difluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea has a molecular weight of 405.51 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea is sourced from PubChem (CID 55639604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).