N'-[3-(aminosulfanylamino)cyclobutyl]-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide;ethane

C28H32Cl2N6S2 — CID 169235205

About N'-[3-(aminosulfanylamino)cyclobutyl]-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide;ethane

N'-[3-(aminosulfanylamino)cyclobutyl]-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide;ethane (PubChem CID 169235205) has the molecular formula C28H32Cl2N6S2 and a molecular weight of 587.65 g/mol. Its IUPAC name is N'-[3-(aminosulfanylamino)cyclobutyl]-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide;ethane.

Molecular Properties

• Compound Name: N'-[3-(aminosulfanylamino)cyclobutyl]-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide;ethane
• PubChem CID: 169235205
• Molecular Formula: C28H32Cl2N6S2
• Molecular Weight: 587.65 g/mol
• Exact Mass: 586.15
• IUPAC Name: N'-[3-(aminosulfanylamino)cyclobutyl]-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide;ethane
• SMILES: CC.NSNC1CC(/N=C(\NSc2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)C1
• InChI: InChI=1S/C26H26Cl2N6S2.C2H6/c27-19-8-6-18(7-9-19)25-24(17-4-2-1-3-5-17)16-34(31-25)26(30-21-14-22(15-21)32-36-29)33-35-23-12-10-20(28)11-13-23;1-2/h1-13,21-22,24,32H,14-16,29H2,(H,30,33);1-2H3
• InChIKey: HIXKEFKKSNLHDR-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 78.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.65
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of N'-[3-(aminosulfanylamino)cyclobutyl]-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide;ethane?

The IUPAC name of N'-[3-(aminosulfanylamino)cyclobutyl]-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide;ethane (CID 169235205) is N'-[3-(aminosulfanylamino)cyclobutyl]-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide;ethane.

What is the SMILES notation for N'-[3-(aminosulfanylamino)cyclobutyl]-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide;ethane?

The canonical SMILES for N'-[3-(aminosulfanylamino)cyclobutyl]-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide;ethane is CC.NSNC1CC(/N=C(\NSc2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)C1.

What is the InChIKey of N'-[3-(aminosulfanylamino)cyclobutyl]-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide;ethane?

The InChIKey is HIXKEFKKSNLHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N6S2.C2H6/c27-19-8-6-18(7-9-19)25-24(17-4-2-1-3-5-17)16-34(31-25)26(30-21-14-22(15-21)32-36-29)33-35-23-12-10-20(28)11-13-23;1-2/h1-13,21-22,24,32H,14-16,29H2,(H,30,33);1-2H3.

What are the key properties of N'-[3-(aminosulfanylamino)cyclobutyl]-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide;ethane?

N'-[3-(aminosulfanylamino)cyclobutyl]-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide;ethane has a molecular weight of 587.65 g/mol, XLogP of 7.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-(aminosulfanylamino)cyclobutyl]-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide;ethane is sourced from PubChem (CID 169235205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).