N-(4-chloro-2,5-dimethoxyphenyl)-2-[(2-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioamide

C19H21Cl2N3O4S — CID 3834529

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-2-[(2-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioamide
SMILESCOc1cc(NC(=S)N2CCOC(COc3cccnc3Cl)C2)c(OC)cc1Cl
InChIInChI=1S/C19H21Cl2N3O4S/c1-25-16-9-14(17(26-2)8-13(16)20)23-19(29)24-6-7-27-12(10-24)11-28-15-4-3-5-22-18(15)21/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,23,29)
InChIKeyGYGCMBNIHYHGPZ-UHFFFAOYSA-N
MW458.37 g/mol
LogP3.88
Rot. Bonds6

About N-(4-chloro-2,5-dimethoxyphenyl)-2-[(2-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioamide

N-(4-chloro-2,5-dimethoxyphenyl)-2-[(2-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioamide (PubChem CID 3834529) has the molecular formula C19H21Cl2N3O4S and a molecular weight of 458.37 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-2-[(2-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-2-[(2-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioamide
PubChem CID3834529
Molecular FormulaC19H21Cl2N3O4S
Molecular Weight458.37 g/mol
Exact Mass457.06
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-2-[(2-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioamide
SMILESCOc1cc(NC(=S)N2CCOC(COc3cccnc3Cl)C2)c(OC)cc1Cl
InChIInChI=1S/C19H21Cl2N3O4S/c1-25-16-9-14(17(26-2)8-13(16)20)23-19(29)24-6-7-27-12(10-24)11-28-15-4-3-5-22-18(15)21/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,23,29)
InChIKeyGYGCMBNIHYHGPZ-UHFFFAOYSA-N
XLogP3.88
TPSA65.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.37
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(4-chloro-2,5-dimethoxyphenyl)-2-[(2-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(2-chloro-3-pyridinyl)oxymethyl]-N-[(2,4-dichlorophenyl)methyl]morpholine-4-carbothioamide
CID 3765705
(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-(4-chloro-2,5-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide
CID 100571049
(3R)-N-(4-chloro-2,5-dimethoxyphenyl)-3-methylpiperidine-1-carbothioamide
CID 939074
1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one
CID 3751246
2-[(2-chloro-3-pyridinyl)oxymethyl]-N-(4,6-dimethyl-2-pyridinyl)morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 87680787
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]methanone
CID 4988485
1-[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-2-(5-phenyltetrazol-2-yl)ethanone
CID 3402504
N-[(2,4-dichlorophenyl)methyl]-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide
CID 3336148
2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxymethyl]-N-[2-(trifluoromethoxy)phenyl]morpholine-4-carbothioamide
CID 3714271
N-(4-chloro-2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbothioamide
CID 23966556

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-[(2-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-[(2-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioamide (CID 3834529) is N-(4-chloro-2,5-dimethoxyphenyl)-2-[(2-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-2-[(2-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-2-[(2-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioamide is COc1cc(NC(=S)N2CCOC(COc3cccnc3Cl)C2)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-2-[(2-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioamide?
The InChIKey is GYGCMBNIHYHGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O4S/c1-25-16-9-14(17(26-2)8-13(16)20)23-19(29)24-6-7-27-12(10-24)11-28-15-4-3-5-22-18(15)21/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,23,29).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-2-[(2-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioamide?
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(2-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioamide has a molecular weight of 458.37 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-2-[(2-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioamide is sourced from PubChem (CID 3834529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).