N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-thiophen-2-ylaniline;1-iodo-2-nitrobenzene;hydrochloride

C20H20ClIN4O2S — CID 70116874

About N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-thiophen-2-ylaniline;1-iodo-2-nitrobenzene;hydrochloride

N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-thiophen-2-ylaniline;1-iodo-2-nitrobenzene;hydrochloride (PubChem CID 70116874) has the molecular formula C20H20ClIN4O2S and a molecular weight of 542.83 g/mol. Its IUPAC name is N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-thiophen-2-ylaniline;1-iodo-2-nitrobenzene;hydrochloride.

Molecular Properties

• Compound Name: N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-thiophen-2-ylaniline;1-iodo-2-nitrobenzene;hydrochloride
• PubChem CID: 70116874
• Molecular Formula: C20H20ClIN4O2S
• Molecular Weight: 542.83 g/mol
• Exact Mass: 542.00
• IUPAC Name: N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-thiophen-2-ylaniline;1-iodo-2-nitrobenzene;hydrochloride
• SMILES: Cl.O=[N+]([O-])c1ccccc1I.c1csc(-c2ccccc2NCC2=NCCN2)c1
• InChI: InChI=1S/C14H15N3S.C6H4INO2.ClH/c1-2-5-12(17-10-14-15-7-8-16-14)11(4-1)13-6-3-9-18-13;7-5-3-1-2-4-6(5)8(9)10;/h1-6,9,17H,7-8,10H2,(H,15,16);1-4H;1H
• InChIKey: KBEXFFUPUMKJGW-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 79.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.83
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-thiophen-2-ylaniline;1-iodo-2-nitrobenzene;hydrochloride?

The IUPAC name of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-thiophen-2-ylaniline;1-iodo-2-nitrobenzene;hydrochloride (CID 70116874) is N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-thiophen-2-ylaniline;1-iodo-2-nitrobenzene;hydrochloride.

What is the SMILES notation for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-thiophen-2-ylaniline;1-iodo-2-nitrobenzene;hydrochloride?

The canonical SMILES for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-thiophen-2-ylaniline;1-iodo-2-nitrobenzene;hydrochloride is Cl.O=[N+]([O-])c1ccccc1I.c1csc(-c2ccccc2NCC2=NCCN2)c1.

What is the InChIKey of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-thiophen-2-ylaniline;1-iodo-2-nitrobenzene;hydrochloride?

The InChIKey is KBEXFFUPUMKJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S.C6H4INO2.ClH/c1-2-5-12(17-10-14-15-7-8-16-14)11(4-1)13-6-3-9-18-13;7-5-3-1-2-4-6(5)8(9)10;/h1-6,9,17H,7-8,10H2,(H,15,16);1-4H;1H.

What are the key properties of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-thiophen-2-ylaniline;1-iodo-2-nitrobenzene;hydrochloride?

N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-thiophen-2-ylaniline;1-iodo-2-nitrobenzene;hydrochloride has a molecular weight of 542.83 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-thiophen-2-ylaniline;1-iodo-2-nitrobenzene;hydrochloride is sourced from PubChem (CID 70116874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).