Benzyl N'-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]carbamimidothioate

C₁₉H₂₁N₅O₂S — CID 168612099

About Benzyl N'-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]carbamimidothioate

Benzyl N'-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]carbamimidothioate (PubChem CID 168612099) has the molecular formula C₁₉H₂₁N₅O₂S and a molecular weight of 383.48 g/mol. Its IUPAC name is benzyl N'-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

• Compound Name: Benzyl N'-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]carbamimidothioate
• PubChem CID: 168612099
• Molecular Formula: C₁₉H₂₁N₅O₂S
• Molecular Weight: 383.48 g/mol
• Exact Mass: 383.14
• IUPAC Name: benzyl N'-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]carbamimidothioate
• SMILES: NC(=NN=Cc1cc([N+](=O)[O-])ccc1N1CCCC1)SCc1ccccc1
• InChI: InChI=1S/C19H21N5O2S/c20-19(27-14-15-6-2-1-3-7-15)22-21-13-16-12-17(24(25)26)8-9-18(16)23-10-4-5-11-23/h1-3,6-9,12-13H,4-5,10-11,14H2,(H2,20,22)
• InChIKey: SZYXBIJFBKEOKV-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 97.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.48
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Benzyl N'-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]carbamimidothioate?

The IUPAC name of Benzyl N'-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]carbamimidothioate (CID 168612099) is benzyl N'-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]carbamimidothioate.

What is the SMILES notation for Benzyl N'-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]carbamimidothioate?

The canonical SMILES for Benzyl N'-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]carbamimidothioate is NC(=NN=Cc1cc([N+](=O)[O-])ccc1N1CCCC1)SCc1ccccc1.

What is the InChIKey of Benzyl N'-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]carbamimidothioate?

The InChIKey is SZYXBIJFBKEOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c20-19(27-14-15-6-2-1-3-7-15)22-21-13-16-12-17(24(25)26)8-9-18(16)23-10-4-5-11-23/h1-3,6-9,12-13H,4-5,10-11,14H2,(H2,20,22).

What are the key properties of Benzyl N'-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]carbamimidothioate?

Benzyl N'-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]carbamimidothioate has a molecular weight of 383.48 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl N'-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168612099 — identifiers, structure, computed properties (public domain)

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