1-[1-(3,4-dichlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

C16H21Cl2IN4S — CID 111515746

About 1-[1-(3,4-dichlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

1-[1-(3,4-dichlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111515746) has the molecular formula C16H21Cl2IN4S and a molecular weight of 499.25 g/mol. Its IUPAC name is 1-[1-(3,4-dichlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(3,4-dichlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111515746
• Molecular Formula: C16H21Cl2IN4S
• Molecular Weight: 499.25 g/mol
• Exact Mass: 497.99
• IUPAC Name: 1-[1-(3,4-dichlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ncc(C)s1)NC(C)c1ccc(Cl)c(Cl)c1.I
• InChI: InChI=1S/C16H20Cl2N4S.HI/c1-4-19-16(21-9-15-20-8-10(2)23-15)22-11(3)12-5-6-13(17)14(18)7-12;/h5-8,11H,4,9H2,1-3H3,(H2,19,21,22);1H
• InChIKey: NFSVYXYGUUGPRM-UHFFFAOYSA-N
• XLogP: 5.19
• 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	499.25
LogP ≤ 5	5.19
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 1-[1-(3,4-dichlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-(3,4-dichlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111515746) is 1-[1-(3,4-dichlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[1-(3,4-dichlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[1-(3,4-dichlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(C)s1)NC(C)c1ccc(Cl)c(Cl)c1.I.

What is the InChIKey of 1-[1-(3,4-dichlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The InChIKey is NFSVYXYGUUGPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N4S.HI/c1-4-19-16(21-9-15-20-8-10(2)23-15)22-11(3)12-5-6-13(17)14(18)7-12;/h5-8,11H,4,9H2,1-3H3,(H2,19,21,22);1H.

What are the key properties of 1-[1-(3,4-dichlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

1-[1-(3,4-dichlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 499.25 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3,4-dichlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111515746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).