2-[(4-bromo-2-fluorophenyl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide

C16H21BrFIN4S — CID 111977669

About 2-[(4-bromo-2-fluorophenyl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide

2-[(4-bromo-2-fluorophenyl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111977669) has the molecular formula C16H21BrFIN4S and a molecular weight of 527.25 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(4-bromo-2-fluorophenyl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111977669
• Molecular Formula: C16H21BrFIN4S
• Molecular Weight: 527.25 g/mol
• Exact Mass: 525.97
• IUPAC Name: 2-[(4-bromo-2-fluorophenyl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(Br)cc1F)NCc1sc(C)nc1C.I
• InChI: InChI=1S/C16H20BrFN4S.HI/c1-4-19-16(21-9-15-10(2)22-11(3)23-15)20-8-12-5-6-13(17)7-14(12)18;/h5-7H,4,8-9H2,1-3H3,(H2,19,20,21);1H
• InChIKey: HVAPZQBDPNZSRF-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 49.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.25
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 2-[(4-bromo-2-fluorophenyl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide (CID 111977669) is 2-[(4-bromo-2-fluorophenyl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(Br)cc1F)NCc1sc(C)nc1C.I.

What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide?

The InChIKey is HVAPZQBDPNZSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFN4S.HI/c1-4-19-16(21-9-15-10(2)22-11(3)23-15)20-8-12-5-6-13(17)7-14(12)18;/h5-7H,4,8-9H2,1-3H3,(H2,19,20,21);1H.

What are the key properties of 2-[(4-bromo-2-fluorophenyl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide?

2-[(4-bromo-2-fluorophenyl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 527.25 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromo-2-fluorophenyl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111977669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).