N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-(methylaminosulfanyl)propylamino]-1,2,5-oxadiazole-3-carboximidamide

C13H16ClFN6O2S — CID 137306227

About N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-(methylaminosulfanyl)propylamino]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-(methylaminosulfanyl)propylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137306227) has the molecular formula C13H16ClFN6O2S and a molecular weight of 374.83 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-(methylaminosulfanyl)propylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-(methylaminosulfanyl)propylamino]-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 137306227
• Molecular Formula: C13H16ClFN6O2S
• Molecular Weight: 374.83 g/mol
• Exact Mass: 374.07
• IUPAC Name: N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-(methylaminosulfanyl)propylamino]-1,2,5-oxadiazole-3-carboximidamide
• SMILES: CNSCCCNc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NO
• InChI: InChI=1S/C13H16ClFN6O2S/c1-16-24-6-2-5-17-12-11(20-23-21-12)13(19-22)18-8-3-4-10(15)9(14)7-8/h3-4,7,16,22H,2,5-6H2,1H3,(H,17,21)(H,18,19)
• InChIKey: KCRJXKMMBUBWRF-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 107.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.83
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-(methylaminosulfanyl)propylamino]-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-(methylaminosulfanyl)propylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 137306227) is N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-(methylaminosulfanyl)propylamino]-1,2,5-oxadiazole-3-carboximidamide.

What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-(methylaminosulfanyl)propylamino]-1,2,5-oxadiazole-3-carboximidamide?

The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-(methylaminosulfanyl)propylamino]-1,2,5-oxadiazole-3-carboximidamide is CNSCCCNc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NO.

What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-(methylaminosulfanyl)propylamino]-1,2,5-oxadiazole-3-carboximidamide?

The InChIKey is KCRJXKMMBUBWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN6O2S/c1-16-24-6-2-5-17-12-11(20-23-21-12)13(19-22)18-8-3-4-10(15)9(14)7-8/h3-4,7,16,22H,2,5-6H2,1H3,(H,17,21)(H,18,19).

What are the key properties of N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-(methylaminosulfanyl)propylamino]-1,2,5-oxadiazole-3-carboximidamide?

N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-(methylaminosulfanyl)propylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 374.83 g/mol, XLogP of 2.59, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[3-(methylaminosulfanyl)propylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137306227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).