N'-(4-aminosulfanylbutyl)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide

C26H27Cl2N5S2 — CID 169235559

IUPACN'-(4-aminosulfanylbutyl)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILESNSCCCC/N=C(\NSc1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C26H27Cl2N5S2/c27-21-10-8-20(9-11-21)25-24(19-6-2-1-3-7-19)18-33(31-25)26(30-16-4-5-17-34-29)32-35-23-14-12-22(28)13-15-23/h1-3,6-15,24H,4-5,16-18,29H2,(H,30,32)
InChIKeyUOJMGNBAZLOQPN-UHFFFAOYSA-N
MW544.58 g/mol
LogP6.84
Rot. Bonds9

About N'-(4-aminosulfanylbutyl)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide

N'-(4-aminosulfanylbutyl)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 169235559) has the molecular formula C26H27Cl2N5S2 and a molecular weight of 544.58 g/mol. Its IUPAC name is N'-(4-aminosulfanylbutyl)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound NameN'-(4-aminosulfanylbutyl)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID169235559
Molecular FormulaC26H27Cl2N5S2
Molecular Weight544.58 g/mol
Exact Mass543.11
IUPAC NameN'-(4-aminosulfanylbutyl)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILESNSCCCC/N=C(\NSc1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C26H27Cl2N5S2/c27-21-10-8-20(9-11-21)25-24(19-6-2-1-3-7-19)18-33(31-25)26(30-16-4-5-17-34-29)32-35-23-14-12-22(28)13-15-23/h1-3,6-15,24H,4-5,16-18,29H2,(H,30,32)
InChIKeyUOJMGNBAZLOQPN-UHFFFAOYSA-N
XLogP6.84
TPSA66.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.58
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(4-aminosulfanylbutyl)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of N'-(4-aminosulfanylbutyl)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (CID 169235559) is N'-(4-aminosulfanylbutyl)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for N'-(4-aminosulfanylbutyl)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for N'-(4-aminosulfanylbutyl)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is NSCCCC/N=C(\NSc1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of N'-(4-aminosulfanylbutyl)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is UOJMGNBAZLOQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N5S2/c27-21-10-8-20(9-11-21)25-24(19-6-2-1-3-7-19)18-33(31-25)26(30-16-4-5-17-34-29)32-35-23-14-12-22(28)13-15-23/h1-3,6-15,24H,4-5,16-18,29H2,(H,30,32).
What are the key properties of N'-(4-aminosulfanylbutyl)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
N'-(4-aminosulfanylbutyl)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 544.58 g/mol, XLogP of 6.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-aminosulfanylbutyl)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 169235559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).