2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide

C21H30IN5S — CID 111557033

About 2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide

2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide (PubChem CID 111557033) has the molecular formula C21H30IN5S and a molecular weight of 511.48 g/mol. Its IUPAC name is 2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
• PubChem CID: 111557033
• Molecular Formula: C21H30IN5S
• Molecular Weight: 511.48 g/mol
• Exact Mass: 511.13
• IUPAC Name: 2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCCNc1ccccn1)NCC1(Sc2ccccc2)CC1.I
• InChI: InChI=1S/C21H29N5S.HI/c1-22-20(25-16-8-7-15-24-19-11-5-6-14-23-19)26-17-21(12-13-21)27-18-9-3-2-4-10-18;/h2-6,9-11,14H,7-8,12-13,15-17H2,1H3,(H,23,24)(H2,22,25,26);1H
• InChIKey: PCTXPRWRISMQFA-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 61.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.48
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide (CID 111557033) is 2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide is C/N=C(\NCCCCNc1ccccn1)NCC1(Sc2ccccc2)CC1.I.

What is the InChIKey of 2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?

The InChIKey is PCTXPRWRISMQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5S.HI/c1-22-20(25-16-8-7-15-24-19-11-5-6-14-23-19)26-17-21(12-13-21)27-18-9-3-2-4-10-18;/h2-6,9-11,14H,7-8,12-13,15-17H2,1H3,(H,23,24)(H2,22,25,26);1H.

What are the key properties of 2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?

2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide has a molecular weight of 511.48 g/mol, XLogP of 4.38, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(1-phenylsulfanylcyclopropyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111557033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).