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

C26H23ClF3N5O2S2 — CID 169188923

IUPACmethyl N'-[(Z)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylcarbonimidoyl]carbamimidothioate
SMILESCS/C(N)=N\C(=N\S(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C26H23ClF3N5O2S2/c1-38-24(31)32-25(34-39(36,37)21-13-9-19(10-14-21)26(28,29)30)35-16-15-22(17-5-3-2-4-6-17)23(33-35)18-7-11-20(27)12-8-18/h2-14,22H,15-16H2,1H3,(H2,31,32,34)
InChIKeyGUHUIJJLQHQYEX-UHFFFAOYSA-N
MW594.08 g/mol
LogP5.97
Rot. Bonds4

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

methyl N'-[(Z)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylcarbonimidoyl]carbamimidothioate (PubChem CID 169188923) has the molecular formula C26H23ClF3N5O2S2 and a molecular weight of 594.08 g/mol. Its IUPAC name is methyl N'-[(Z)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylcarbonimidoyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(Z)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylcarbonimidoyl]carbamimidothioate
PubChem CID169188923
Molecular FormulaC26H23ClF3N5O2S2
Molecular Weight594.08 g/mol
Exact Mass593.09
IUPAC Namemethyl N'-[(Z)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylcarbonimidoyl]carbamimidothioate
SMILESCS/C(N)=N\C(=N\S(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C26H23ClF3N5O2S2/c1-38-24(31)32-25(34-39(36,37)21-13-9-19(10-14-21)26(28,29)30)35-16-15-22(17-5-3-2-4-6-17)23(33-35)18-7-11-20(27)12-8-18/h2-14,22H,15-16H2,1H3,(H2,31,32,34)
InChIKeyGUHUIJJLQHQYEX-UHFFFAOYSA-N
XLogP5.97
TPSA100.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.08
LogP ≤ 55.97
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'}

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

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Related Compounds

methyl N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylcarbonimidoyl]carbamimidothioate
CID 174115309
methyl N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidothioate
CID 174115425
methyl N'-[N-(benzenesulfonyl)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]carbonimidoyl]carbamimidothioate
CID 174115440
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
methyl N'-[(Z)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[3-(trifluoromethyl)phenyl]sulfanylcarbonimidoyl]carbamimidothioate
CID 169188935
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
CID 166135599
CID 166135599
(2-amino-2-oxoethyl) (2Z)-5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate
CID 175679553
(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 5-(4-chlorophenyl)-4-phenyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate
CID 169235169
N-[N'-[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide
CID 171378645
5-(4-chlorophenyl)-N'-(4-chlorophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 11225246

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-[4-(trifluoromethyl)phenyl]sulfonylcarbonimidoyl]carbamimidothioate?
The IUPAC name of methyl N'-[(Z)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylcarbonimidoyl]carbamimidothioate (CID 169188923) is methyl N'-[(Z)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylcarbonimidoyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[(Z)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylcarbonimidoyl]carbamimidothioate?
The canonical SMILES for methyl N'-[(Z)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylcarbonimidoyl]carbamimidothioate is CS/C(N)=N\C(=N\S(=O)(=O)c1ccc(C(F)(F)F)cc1)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-[4-(trifluoromethyl)phenyl]sulfonylcarbonimidoyl]carbamimidothioate?
The InChIKey is GUHUIJJLQHQYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N5O2S2/c1-38-24(31)32-25(34-39(36,37)21-13-9-19(10-14-21)26(28,29)30)35-16-15-22(17-5-3-2-4-6-17)23(33-35)18-7-11-20(27)12-8-18/h2-14,22H,15-16H2,1H3,(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-[4-(trifluoromethyl)phenyl]sulfonylcarbonimidoyl]carbamimidothioate?
methyl N'-[(Z)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonylcarbonimidoyl]carbamimidothioate has a molecular weight of 594.08 g/mol, XLogP of 5.97, 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-[4-(trifluoromethyl)phenyl]sulfonylcarbonimidoyl]carbamimidothioate is sourced from PubChem (CID 169188923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).