1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide

C16H20ClIN4O3S — CID 111701860

About 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111701860) has the molecular formula C16H20ClIN4O3S and a molecular weight of 510.79 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111701860
• Molecular Formula: C16H20ClIN4O3S
• Molecular Weight: 510.79 g/mol
• Exact Mass: 510.00
• IUPAC Name: 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCC(O)c1ccc(Cl)s1.I
• InChI: InChI=1S/C16H19ClN4O3S.HI/c1-2-18-16(20-10-13(22)14-7-8-15(17)25-14)19-9-11-5-3-4-6-12(11)21(23)24;/h3-8,13,22H,2,9-10H2,1H3,(H2,18,19,20);1H
• InChIKey: VIMCILRCERMADM-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 99.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.79
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
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'}, {'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 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide (CID 111701860) is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCC(O)c1ccc(Cl)s1.I.

What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide?

The InChIKey is VIMCILRCERMADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3S.HI/c1-2-18-16(20-10-13(22)14-7-8-15(17)25-14)19-9-11-5-3-4-6-12(11)21(23)24;/h3-8,13,22H,2,9-10H2,1H3,(H2,18,19,20);1H.

What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide?

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 510.79 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111701860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).