1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide

C18H27BrIN5S — CID 111527776

About 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111527776) has the molecular formula C18H27BrIN5S and a molecular weight of 552.32 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111527776
• Molecular Formula: C18H27BrIN5S
• Molecular Weight: 552.32 g/mol
• Exact Mass: 551.02
• IUPAC Name: 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cnn(C)c1)NCC(C)(C)Sc1ccc(Br)cc1.I
• InChI: InChI=1S/C18H26BrN5S.HI/c1-5-20-17(21-10-14-11-23-24(4)12-14)22-13-18(2,3)25-16-8-6-15(19)7-9-16;/h6-9,11-12H,5,10,13H2,1-4H3,(H2,20,21,22);1H
• InChIKey: IQCFIPPCQGPRDN-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 54.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.32
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111527776) is 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cnn(C)c1)NCC(C)(C)Sc1ccc(Br)cc1.I.

What is the InChIKey of 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is IQCFIPPCQGPRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN5S.HI/c1-5-20-17(21-10-14-11-23-24(4)12-14)22-13-18(2,3)25-16-8-6-15(19)7-9-16;/h6-9,11-12H,5,10,13H2,1-4H3,(H2,20,21,22);1H.

What are the key properties of 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?

1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 552.32 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111527776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).