N-[(2,4-dichlorophenyl)methyl]-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide

C19H18Cl2F2N2O2S — CID 3336148

IUPACN-[(2,4-dichlorophenyl)methyl]-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide
SMILESFc1ccc(F)c(OCC2CN(C(=S)NCc3ccc(Cl)cc3Cl)CCO2)c1
InChIInChI=1S/C19H18Cl2F2N2O2S/c20-13-2-1-12(16(21)7-13)9-24-19(28)25-5-6-26-15(10-25)11-27-18-8-14(22)3-4-17(18)23/h1-4,7-8,15H,5-6,9-11H2,(H,24,28)
InChIKeyYRYSMDVISQPHDQ-UHFFFAOYSA-N
MW447.33 g/mol
LogP4.43
Rot. Bonds5

About N-[(2,4-dichlorophenyl)methyl]-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide

N-[(2,4-dichlorophenyl)methyl]-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide (PubChem CID 3336148) has the molecular formula C19H18Cl2F2N2O2S and a molecular weight of 447.33 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide
PubChem CID3336148
Molecular FormulaC19H18Cl2F2N2O2S
Molecular Weight447.33 g/mol
Exact Mass446.04
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide
SMILESFc1ccc(F)c(OCC2CN(C(=S)NCc3ccc(Cl)cc3Cl)CCO2)c1
InChIInChI=1S/C19H18Cl2F2N2O2S/c20-13-2-1-12(16(21)7-13)9-24-19(28)25-5-6-26-15(10-25)11-27-18-8-14(22)3-4-17(18)23/h1-4,7-8,15H,5-6,9-11H2,(H,24,28)
InChIKeyYRYSMDVISQPHDQ-UHFFFAOYSA-N
XLogP4.43
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 54.43
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

2-[(2-chloro-3-pyridinyl)oxymethyl]-N-[(2,4-dichlorophenyl)methyl]morpholine-4-carbothioamide
CID 3765705
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide
CID 3866777
3-(2-chloro-6-fluorophenyl)-1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]prop-2-en-1-one
CID 3713766
(4-chlorophenyl)-[2-[(2,4-difluorophenoxy)methyl]morpholin-4-yl]methanone
CID 46059327
(5-bromothiophen-2-yl)-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]methanone
CID 3752460
N-[(2-fluorophenyl)methyl]-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide
CID 5016399
2-(4-chlorophenoxy)-1-[2-[(2,4-difluorophenoxy)methyl]morpholin-4-yl]ethanone
CID 46041076
1-[(2-chloro-4-fluorophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 3574054
4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(2,5-difluorophenoxy)methyl]morpholine
CID 3870387
2-[(2-chloro-5-fluorophenoxy)methyl]-4-methylmorpholine
CID 114264381
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(2-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioamide
CID 3834529
1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-3-phenylsulfanylprop-2-en-1-one
CID 3700593

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide (CID 3336148) is N-[(2,4-dichlorophenyl)methyl]-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide is Fc1ccc(F)c(OCC2CN(C(=S)NCc3ccc(Cl)cc3Cl)CCO2)c1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide?
The InChIKey is YRYSMDVISQPHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2F2N2O2S/c20-13-2-1-12(16(21)7-13)9-24-19(28)25-5-6-26-15(10-25)11-27-18-8-14(22)3-4-17(18)23/h1-4,7-8,15H,5-6,9-11H2,(H,24,28).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide?
N-[(2,4-dichlorophenyl)methyl]-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide has a molecular weight of 447.33 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide is sourced from PubChem (CID 3336148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).