6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-N'-hydrazinyl-2-oxo-1H-pyridine-3-carboximidamide

C26H31N5OS — CID 137279806

About 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-N'-hydrazinyl-2-oxo-1H-pyridine-3-carboximidamide

6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-N'-hydrazinyl-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137279806) has the molecular formula C26H31N5OS and a molecular weight of 461.64 g/mol. Its IUPAC name is 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-N'-hydrazinyl-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

• Compound Name: 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-N'-hydrazinyl-2-oxo-1H-pyridine-3-carboximidamide
• PubChem CID: 137279806
• Molecular Formula: C26H31N5OS
• Molecular Weight: 461.64 g/mol
• Exact Mass: 461.22
• IUPAC Name: 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-N'-hydrazinyl-2-oxo-1H-pyridine-3-carboximidamide
• SMILES: CCc1ccc(-c2cc(-c3ccc(C4=CCC(C)(C)CC4)cc3)[nH]c(=O)c2/C(N)=N/NN)s1
• InChI: InChI=1S/C26H31N5OS/c1-4-19-9-10-22(33-19)20-15-21(29-25(32)23(20)24(27)30-31-28)18-7-5-16(6-8-18)17-11-13-26(2,3)14-12-17/h5-11,15,31H,4,12-14,28H2,1-3H3,(H2,27,30)(H,29,32)
• InChIKey: GZMMTRVRQJPMFP-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 109.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.64
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-N'-hydrazinyl-2-oxo-1H-pyridine-3-carboximidamide?

The IUPAC name of 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-N'-hydrazinyl-2-oxo-1H-pyridine-3-carboximidamide (CID 137279806) is 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-N'-hydrazinyl-2-oxo-1H-pyridine-3-carboximidamide.

What is the SMILES notation for 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-N'-hydrazinyl-2-oxo-1H-pyridine-3-carboximidamide?

The canonical SMILES for 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-N'-hydrazinyl-2-oxo-1H-pyridine-3-carboximidamide is CCc1ccc(-c2cc(-c3ccc(C4=CCC(C)(C)CC4)cc3)[nH]c(=O)c2/C(N)=N/NN)s1.

What is the InChIKey of 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-N'-hydrazinyl-2-oxo-1H-pyridine-3-carboximidamide?

The InChIKey is GZMMTRVRQJPMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5OS/c1-4-19-9-10-22(33-19)20-15-21(29-25(32)23(20)24(27)30-31-28)18-7-5-16(6-8-18)17-11-13-26(2,3)14-12-17/h5-11,15,31H,4,12-14,28H2,1-3H3,(H2,27,30)(H,29,32).

What are the key properties of 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-N'-hydrazinyl-2-oxo-1H-pyridine-3-carboximidamide?

6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-N'-hydrazinyl-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 461.64 g/mol, XLogP of 5.01, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-N'-hydrazinyl-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137279806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).