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

C14H20BrIN4S2 — CID 119163270

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

2-[(5-bromothiophen-3-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 119163270) has the molecular formula C14H20BrIN4S2 and a molecular weight of 515.28 g/mol. Its IUPAC name is 2-[(5-bromothiophen-3-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(5-bromothiophen-3-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 119163270
• Molecular Formula: C14H20BrIN4S2
• Molecular Weight: 515.28 g/mol
• Exact Mass: 513.94
• IUPAC Name: 2-[(5-bromothiophen-3-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1csc(Br)c1)NCc1sc(C)nc1C.I
• InChI: InChI=1S/C14H19BrN4S2.HI/c1-4-16-14(17-6-11-5-13(15)20-8-11)18-7-12-9(2)19-10(3)21-12;/h5,8H,4,6-7H2,1-3H3,(H2,16,17,18);1H
• InChIKey: AAHCRGVQKXFQMZ-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 49.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.28
LogP ≤ 5	4.46
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 2-[(5-bromothiophen-3-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[(5-bromothiophen-3-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide (CID 119163270) is 2-[(5-bromothiophen-3-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide.

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

The canonical SMILES for 2-[(5-bromothiophen-3-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1csc(Br)c1)NCc1sc(C)nc1C.I.

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

The InChIKey is AAHCRGVQKXFQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4S2.HI/c1-4-16-14(17-6-11-5-13(15)20-8-11)18-7-12-9(2)19-10(3)21-12;/h5,8H,4,6-7H2,1-3H3,(H2,16,17,18);1H.

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

2-[(5-bromothiophen-3-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 515.28 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-bromothiophen-3-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 119163270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).