1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine;hydroiodide

C19H31IN6S — CID 111964900

About 1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine;hydroiodide

1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111964900) has the molecular formula C19H31IN6S and a molecular weight of 502.47 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111964900
• Molecular Formula: C19H31IN6S
• Molecular Weight: 502.47 g/mol
• Exact Mass: 502.14
• IUPAC Name: 1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine;hydroiodide
• SMILES: CCN(CCN/C(=N/C)NCc1csc(N(C)C)n1)c1cccc(C)c1.I
• InChI: InChI=1S/C19H30N6S.HI/c1-6-25(17-9-7-8-15(2)12-17)11-10-21-18(20-3)22-13-16-14-26-19(23-16)24(4)5;/h7-9,12,14H,6,10-11,13H2,1-5H3,(H2,20,21,22);1H
• InChIKey: RHFCZLXCALQUSE-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 55.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.47
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine;hydroiodide (CID 111964900) is 1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine;hydroiodide is CCN(CCN/C(=N/C)NCc1csc(N(C)C)n1)c1cccc(C)c1.I.

What is the InChIKey of 1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine;hydroiodide?

The InChIKey is RHFCZLXCALQUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6S.HI/c1-6-25(17-9-7-8-15(2)12-17)11-10-21-18(20-3)22-13-16-14-26-19(23-16)24(4)5;/h7-9,12,14H,6,10-11,13H2,1-5H3,(H2,20,21,22);1H.

What are the key properties of 1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine;hydroiodide?

1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 502.47 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111964900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).