2-[(2-chloro-3-pyridinyl)oxymethyl]-N-[(2,4-dichlorophenyl)methyl]morpholine-4-carbothioamide

C18H18Cl3N3O2S — CID 3765705

IUPAC2-[(2-chloro-3-pyridinyl)oxymethyl]-N-[(2,4-dichlorophenyl)methyl]morpholine-4-carbothioamide
SMILESS=C(NCc1ccc(Cl)cc1Cl)N1CCOC(COc2cccnc2Cl)C1
InChIInChI=1S/C18H18Cl3N3O2S/c19-13-4-3-12(15(20)8-13)9-23-18(27)24-6-7-25-14(10-24)11-26-16-2-1-5-22-17(16)21/h1-5,8,14H,6-7,9-11H2,(H,23,27)
InChIKeyPGQIXIKPWFGMGD-UHFFFAOYSA-N
MW446.79 g/mol
LogP4.20
Rot. Bonds5

About 2-[(2-chloro-3-pyridinyl)oxymethyl]-N-[(2,4-dichlorophenyl)methyl]morpholine-4-carbothioamide

2-[(2-chloro-3-pyridinyl)oxymethyl]-N-[(2,4-dichlorophenyl)methyl]morpholine-4-carbothioamide (PubChem CID 3765705) has the molecular formula C18H18Cl3N3O2S and a molecular weight of 446.79 g/mol. Its IUPAC name is 2-[(2-chloro-3-pyridinyl)oxymethyl]-N-[(2,4-dichlorophenyl)methyl]morpholine-4-carbothioamide.

Molecular Properties

Compound Name2-[(2-chloro-3-pyridinyl)oxymethyl]-N-[(2,4-dichlorophenyl)methyl]morpholine-4-carbothioamide
PubChem CID3765705
Molecular FormulaC18H18Cl3N3O2S
Molecular Weight446.79 g/mol
Exact Mass445.02
IUPAC Name2-[(2-chloro-3-pyridinyl)oxymethyl]-N-[(2,4-dichlorophenyl)methyl]morpholine-4-carbothioamide
SMILESS=C(NCc1ccc(Cl)cc1Cl)N1CCOC(COc2cccnc2Cl)C1
InChIInChI=1S/C18H18Cl3N3O2S/c19-13-4-3-12(15(20)8-13)9-23-18(27)24-6-7-25-14(10-24)11-26-16-2-1-5-22-17(16)21/h1-5,8,14H,6-7,9-11H2,(H,23,27)
InChIKeyPGQIXIKPWFGMGD-UHFFFAOYSA-N
XLogP4.20
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.79
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide
CID 3336148
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(2-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioamide
CID 3834529
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide
CID 3866777
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]methanone
CID 4988485
(2-chloro-3-pyridinyl)-[(2S)-2-[(2-methoxyphenoxy)methyl]morpholin-4-yl]methanone
CID 92758229
(2E)-1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-(furan-2-yl)-2-methoxyiminoethanone
CID 74227391
N-[(2-fluorophenyl)methyl]-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide
CID 5016399
2-[(2-chloro-3-pyridinyl)oxymethyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 87680787
1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-(5-phenyltetrazol-2-yl)ethanone
CID 3402504
1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one
CID 3751246
N-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide
CID 3372354
3-(2-chloro-6-fluorophenyl)-1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]prop-2-en-1-one
CID 3713766

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-pyridinyl)oxymethyl]-N-[(2,4-dichlorophenyl)methyl]morpholine-4-carbothioamide?
The IUPAC name of 2-[(2-chloro-3-pyridinyl)oxymethyl]-N-[(2,4-dichlorophenyl)methyl]morpholine-4-carbothioamide (CID 3765705) is 2-[(2-chloro-3-pyridinyl)oxymethyl]-N-[(2,4-dichlorophenyl)methyl]morpholine-4-carbothioamide.
What is the SMILES notation for 2-[(2-chloro-3-pyridinyl)oxymethyl]-N-[(2,4-dichlorophenyl)methyl]morpholine-4-carbothioamide?
The canonical SMILES for 2-[(2-chloro-3-pyridinyl)oxymethyl]-N-[(2,4-dichlorophenyl)methyl]morpholine-4-carbothioamide is S=C(NCc1ccc(Cl)cc1Cl)N1CCOC(COc2cccnc2Cl)C1.
What is the InChIKey of 2-[(2-chloro-3-pyridinyl)oxymethyl]-N-[(2,4-dichlorophenyl)methyl]morpholine-4-carbothioamide?
The InChIKey is PGQIXIKPWFGMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl3N3O2S/c19-13-4-3-12(15(20)8-13)9-23-18(27)24-6-7-25-14(10-24)11-26-16-2-1-5-22-17(16)21/h1-5,8,14H,6-7,9-11H2,(H,23,27).
What are the key properties of 2-[(2-chloro-3-pyridinyl)oxymethyl]-N-[(2,4-dichlorophenyl)methyl]morpholine-4-carbothioamide?
2-[(2-chloro-3-pyridinyl)oxymethyl]-N-[(2,4-dichlorophenyl)methyl]morpholine-4-carbothioamide has a molecular weight of 446.79 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-pyridinyl)oxymethyl]-N-[(2,4-dichlorophenyl)methyl]morpholine-4-carbothioamide is sourced from PubChem (CID 3765705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).