methyl N-[[3-(3-chloro-2-fluorophenoxy)-6-methylpyridazine-4-carbothioyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate

C23H22ClFN4O3S — CID 171832385

IUPACmethyl N-[[3-(3-chloro-2-fluorophenoxy)-6-methylpyridazine-4-carbothioyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate
SMILESCOC(=O)N(Cc1ccc(C)cc1C)NC(=S)c1cc(C)nnc1Oc1cccc(Cl)c1F
InChIInChI=1S/C23H22ClFN4O3S/c1-13-8-9-16(14(2)10-13)12-29(23(30)31-4)28-22(33)17-11-15(3)26-27-21(17)32-19-7-5-6-18(24)20(19)25/h5-11H,12H2,1-4H3,(H,28,33)
InChIKeyAEIHMZVZVCKQII-UHFFFAOYSA-N
MW488.97 g/mol
LogP5.44
Rot. Bonds5

About methyl N-[[3-(3-chloro-2-fluorophenoxy)-6-methylpyridazine-4-carbothioyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate

methyl N-[[3-(3-chloro-2-fluorophenoxy)-6-methylpyridazine-4-carbothioyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate (PubChem CID 171832385) has the molecular formula C23H22ClFN4O3S and a molecular weight of 488.97 g/mol. Its IUPAC name is methyl N-[[3-(3-chloro-2-fluorophenoxy)-6-methylpyridazine-4-carbothioyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3-(3-chloro-2-fluorophenoxy)-6-methylpyridazine-4-carbothioyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate
PubChem CID171832385
Molecular FormulaC23H22ClFN4O3S
Molecular Weight488.97 g/mol
Exact Mass488.11
IUPAC Namemethyl N-[[3-(3-chloro-2-fluorophenoxy)-6-methylpyridazine-4-carbothioyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate
SMILESCOC(=O)N(Cc1ccc(C)cc1C)NC(=S)c1cc(C)nnc1Oc1cccc(Cl)c1F
InChIInChI=1S/C23H22ClFN4O3S/c1-13-8-9-16(14(2)10-13)12-29(23(30)31-4)28-22(33)17-11-15(3)26-27-21(17)32-19-7-5-6-18(24)20(19)25/h5-11H,12H2,1-4H3,(H,28,33)
InChIKeyAEIHMZVZVCKQII-UHFFFAOYSA-N
XLogP5.44
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.97
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[[3-(3-chloro-2-fluorophenoxy)-6-methylpyridazine-4-carbothioyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate with MolForge

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Related Compounds

methyl N-[[3-(3-cyclopropyl-2-fluorophenoxy)-6-methylpyridazine-4-carbonyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate
CID 171832423
methyl N-[[5-(3-cyclopropyl-2-fluorophenoxy)pyridazine-4-carbonyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate
CID 171832420
2-chloro-5-(3-chloro-2-fluorophenoxy)-N-[2-(2,4-dimethylphenyl)ethyl]-3-methylpyridine-4-carboxamide
CID 157036920
3-[3-(3-chloro-2-fluorophenoxy)-6-methylpyridazin-4-yl]-5-[(2,5-dimethylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 162518545
N-[(2,4-dimethylphenyl)methyl]-2,3-difluoro-N-methylbenzamide
CID 62648755
2-(3-chloro-2-fluorophenoxy)-4-(chloromethyl)-6-methylpyridine
CID 116689772
methyl 2-(3-chloro-2-fluorophenoxy)-4-fluorobenzoate
CID 67227707
(3-chloro-2-fluorophenyl)-(2,4-dimethylphenyl)methanone
CID 64712749
4-amino-2-(3-chloro-2-fluorophenoxy)benzamide
CID 116688642
methyl 5-amino-2-(3-chloro-2-fluorophenoxy)benzoate
CID 116689744
2-chloro-4-(3-chloro-2-fluorophenoxy)-5-methylpyrimidine
CID 116689002
2-chloro-N-[(2,4-dimethylphenyl)methyl]-5-fluoroaniline
CID 107527051

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-(3-chloro-2-fluorophenoxy)-6-methylpyridazine-4-carbothioyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate?
The IUPAC name of methyl N-[[3-(3-chloro-2-fluorophenoxy)-6-methylpyridazine-4-carbothioyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate (CID 171832385) is methyl N-[[3-(3-chloro-2-fluorophenoxy)-6-methylpyridazine-4-carbothioyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate.
What is the SMILES notation for methyl N-[[3-(3-chloro-2-fluorophenoxy)-6-methylpyridazine-4-carbothioyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate?
The canonical SMILES for methyl N-[[3-(3-chloro-2-fluorophenoxy)-6-methylpyridazine-4-carbothioyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate is COC(=O)N(Cc1ccc(C)cc1C)NC(=S)c1cc(C)nnc1Oc1cccc(Cl)c1F.
What is the InChIKey of methyl N-[[3-(3-chloro-2-fluorophenoxy)-6-methylpyridazine-4-carbothioyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate?
The InChIKey is AEIHMZVZVCKQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O3S/c1-13-8-9-16(14(2)10-13)12-29(23(30)31-4)28-22(33)17-11-15(3)26-27-21(17)32-19-7-5-6-18(24)20(19)25/h5-11H,12H2,1-4H3,(H,28,33).
What are the key properties of methyl N-[[3-(3-chloro-2-fluorophenoxy)-6-methylpyridazine-4-carbothioyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate?
methyl N-[[3-(3-chloro-2-fluorophenoxy)-6-methylpyridazine-4-carbothioyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate has a molecular weight of 488.97 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-(3-chloro-2-fluorophenoxy)-6-methylpyridazine-4-carbothioyl]amino]-N-[(2,4-dimethylphenyl)methyl]carbamate is sourced from PubChem (CID 171832385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).