1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]guanidine;hydroiodide

C17H23IN4O3S2 — CID 119942654

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]guanidine;hydroiodide (PubChem CID 119942654) has the molecular formula C17H23IN4O3S2 and a molecular weight of 522.43 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]guanidine;hydroiodide
• PubChem CID: 119942654
• Molecular Formula: C17H23IN4O3S2
• Molecular Weight: 522.43 g/mol
• Exact Mass: 522.03
• IUPAC Name: 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]guanidine;hydroiodide
• SMILES: Cc1ccc(S(=O)(=O)NCC/N=C(\N)NC2CCOc3ccccc32)s1.I
• InChI: InChI=1S/C17H22N4O3S2.HI/c1-12-6-7-16(25-12)26(22,23)20-10-9-19-17(18)21-14-8-11-24-15-5-3-2-4-13(14)15;/h2-7,14,20H,8-11H2,1H3,(H3,18,19,21);1H
• InChIKey: WJOHZVLJXAVDKY-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 105.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.43
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]guanidine;hydroiodide (CID 119942654) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]guanidine;hydroiodide is Cc1ccc(S(=O)(=O)NCC/N=C(\N)NC2CCOc3ccccc32)s1.I.

What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]guanidine;hydroiodide?

The InChIKey is WJOHZVLJXAVDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2.HI/c1-12-6-7-16(25-12)26(22,23)20-10-9-19-17(18)21-14-8-11-24-15-5-3-2-4-13(14)15;/h2-7,14,20H,8-11H2,1H3,(H3,18,19,21);1H.

What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]guanidine;hydroiodide?

1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]guanidine;hydroiodide has a molecular weight of 522.43 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 119942654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).