1-ethyl-3-(2-phenylsulfanylethyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine

C21H29N5S — CID 111373193

About 1-ethyl-3-(2-phenylsulfanylethyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine

1-ethyl-3-(2-phenylsulfanylethyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine (PubChem CID 111373193) has the molecular formula C21H29N5S and a molecular weight of 383.57 g/mol. Its IUPAC name is 1-ethyl-3-(2-phenylsulfanylethyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-(2-phenylsulfanylethyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
• PubChem CID: 111373193
• Molecular Formula: C21H29N5S
• Molecular Weight: 383.57 g/mol
• Exact Mass: 383.21
• IUPAC Name: 1-ethyl-3-(2-phenylsulfanylethyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
• SMILES: CCN/C(=N\Cc1ccc(N2CCCC2)nc1)NCCSc1ccccc1
• InChI: InChI=1S/C21H29N5S/c1-2-22-21(23-12-15-27-19-8-4-3-5-9-19)25-17-18-10-11-20(24-16-18)26-13-6-7-14-26/h3-5,8-11,16H,2,6-7,12-15,17H2,1H3,(H2,22,23,25)
• InChIKey: XRRSKYQQRKEJOR-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.57
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-phenylsulfanylethyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?

The IUPAC name of 1-ethyl-3-(2-phenylsulfanylethyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine (CID 111373193) is 1-ethyl-3-(2-phenylsulfanylethyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine.

What is the SMILES notation for 1-ethyl-3-(2-phenylsulfanylethyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?

The canonical SMILES for 1-ethyl-3-(2-phenylsulfanylethyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCCC2)nc1)NCCSc1ccccc1.

What is the InChIKey of 1-ethyl-3-(2-phenylsulfanylethyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?

The InChIKey is XRRSKYQQRKEJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5S/c1-2-22-21(23-12-15-27-19-8-4-3-5-9-19)25-17-18-10-11-20(24-16-18)26-13-6-7-14-26/h3-5,8-11,16H,2,6-7,12-15,17H2,1H3,(H2,22,23,25).

What are the key properties of 1-ethyl-3-(2-phenylsulfanylethyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?

1-ethyl-3-(2-phenylsulfanylethyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine has a molecular weight of 383.57 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(2-phenylsulfanylethyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111373193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).