methyl N'-[(Z)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[3-(trifluoromethyl)phenyl]sulfanylcarbonimidoyl]carbamimidothioate

C26H23ClF3N5S2 — CID 169188935

IUPACmethyl N'-[(Z)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[3-(trifluoromethyl)phenyl]sulfanylcarbonimidoyl]carbamimidothioate
SMILESCS/C(N)=N\C(=N\Sc1cccc(C(F)(F)F)c1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C26H23ClF3N5S2/c1-36-24(31)32-25(34-37-21-9-5-8-19(16-21)26(28,29)30)35-15-14-22(17-6-3-2-4-7-17)23(33-35)18-10-12-20(27)13-11-18/h2-13,16,22H,14-15H2,1H3,(H2,31,32,34)
InChIKeyDOEAWCPMJOTBFW-UHFFFAOYSA-N
MW562.09 g/mol
LogP7.29
Rot. Bonds4

About methyl N'-[(Z)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[3-(trifluoromethyl)phenyl]sulfanylcarbonimidoyl]carbamimidothioate

methyl N'-[(Z)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[3-(trifluoromethyl)phenyl]sulfanylcarbonimidoyl]carbamimidothioate (PubChem CID 169188935) has the molecular formula C26H23ClF3N5S2 and a molecular weight of 562.09 g/mol. Its IUPAC name is methyl N'-[(Z)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[3-(trifluoromethyl)phenyl]sulfanylcarbonimidoyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(Z)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[3-(trifluoromethyl)phenyl]sulfanylcarbonimidoyl]carbamimidothioate
PubChem CID169188935
Molecular FormulaC26H23ClF3N5S2
Molecular Weight562.09 g/mol
Exact Mass561.10
IUPAC Namemethyl N'-[(Z)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[3-(trifluoromethyl)phenyl]sulfanylcarbonimidoyl]carbamimidothioate
SMILESCS/C(N)=N\C(=N\Sc1cccc(C(F)(F)F)c1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C26H23ClF3N5S2/c1-36-24(31)32-25(34-37-21-9-5-8-19(16-21)26(28,29)30)35-15-14-22(17-6-3-2-4-7-17)23(33-35)18-10-12-20(27)13-11-18/h2-13,16,22H,14-15H2,1H3,(H2,31,32,34)
InChIKeyDOEAWCPMJOTBFW-UHFFFAOYSA-N
XLogP7.29
TPSA66.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.09
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl N'-[(Z)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[3-(trifluoromethyl)phenyl]sulfanylcarbonimidoyl]carbamimidothioate with MolForge

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Related Compounds

methyl N'-[(Z)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylcarbonimidoyl]carbamimidothioate
CID 169188923
methyl N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylcarbonimidoyl]carbamimidothioate
CID 174115309
(NZ)-N-[amino(cyclopropyl)methylidene]-6-(4-chlorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboximidamide
CID 169188823
methyl N'-[N-(benzenesulfonyl)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]carbonimidoyl]carbamimidothioate
CID 174115440
methyl N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidothioate
CID 174115425
(NZ)-N-[amino(pyridin-2-yl)methylidene]-6-(4-fluorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboximidamide
CID 169188797
5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydropyrazole-2-carboximidoyl chloride;ethane
CID 169235455
methyl 5-(4-chlorophenyl)-4-phenyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate
CID 169235169
6-(4-chlorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboxamide
CID 169188832
ethane;methyl 5-(4-chlorophenyl)-N-(3-ethynylphenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate
CID 169235278
N-(1-amino-2,2-dimethylpropylidene)-6-(4-fluorophenyl)-5-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonyl-4,5-dihydro-3H-pyridazine-2-carboximidamide
CID 174060520
N-[(E)-N'-[(Z)-C-[(5R)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide
CID 176623277

Frequently Asked Questions

What is the IUPAC name of methyl N'-[(Z)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[3-(trifluoromethyl)phenyl]sulfanylcarbonimidoyl]carbamimidothioate?
The IUPAC name of methyl N'-[(Z)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[3-(trifluoromethyl)phenyl]sulfanylcarbonimidoyl]carbamimidothioate (CID 169188935) is methyl N'-[(Z)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[3-(trifluoromethyl)phenyl]sulfanylcarbonimidoyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[(Z)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[3-(trifluoromethyl)phenyl]sulfanylcarbonimidoyl]carbamimidothioate?
The canonical SMILES for methyl N'-[(Z)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[3-(trifluoromethyl)phenyl]sulfanylcarbonimidoyl]carbamimidothioate is CS/C(N)=N\C(=N\Sc1cccc(C(F)(F)F)c1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of methyl N'-[(Z)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[3-(trifluoromethyl)phenyl]sulfanylcarbonimidoyl]carbamimidothioate?
The InChIKey is DOEAWCPMJOTBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N5S2/c1-36-24(31)32-25(34-37-21-9-5-8-19(16-21)26(28,29)30)35-15-14-22(17-6-3-2-4-7-17)23(33-35)18-10-12-20(27)13-11-18/h2-13,16,22H,14-15H2,1H3,(H2,31,32,34).
What are the key properties of methyl N'-[(Z)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[3-(trifluoromethyl)phenyl]sulfanylcarbonimidoyl]carbamimidothioate?
methyl N'-[(Z)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[3-(trifluoromethyl)phenyl]sulfanylcarbonimidoyl]carbamimidothioate has a molecular weight of 562.09 g/mol, XLogP of 7.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(Z)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[3-(trifluoromethyl)phenyl]sulfanylcarbonimidoyl]carbamimidothioate is sourced from PubChem (CID 169188935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).