1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine

C18H30N4O2S2 — CID 111637452

About 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine

1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine (PubChem CID 111637452) has the molecular formula C18H30N4O2S2 and a molecular weight of 398.60 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine
• PubChem CID: 111637452
• Molecular Formula: C18H30N4O2S2
• Molecular Weight: 398.60 g/mol
• Exact Mass: 398.18
• IUPAC Name: 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine
• SMILES: C/N=C(\NCCN1CCCS1(=O)=O)NCC1(c2cccs2)CCCCC1
• InChI: InChI=1S/C18H30N4O2S2/c1-19-17(20-10-12-22-11-6-14-26(22,23)24)21-15-18(8-3-2-4-9-18)16-7-5-13-25-16/h5,7,13H,2-4,6,8-12,14-15H2,1H3,(H2,19,20,21)
• InChIKey: GKYSLNLWKFVMRI-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.60
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine?

The IUPAC name of 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine (CID 111637452) is 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine.

What is the SMILES notation for 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine?

The canonical SMILES for 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine is C/N=C(\NCCN1CCCS1(=O)=O)NCC1(c2cccs2)CCCCC1.

What is the InChIKey of 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine?

The InChIKey is GKYSLNLWKFVMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2S2/c1-19-17(20-10-12-22-11-6-14-26(22,23)24)21-15-18(8-3-2-4-9-18)16-7-5-13-25-16/h5,7,13H,2-4,6,8-12,14-15H2,1H3,(H2,19,20,21).

What are the key properties of 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine?

1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine has a molecular weight of 398.60 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine is sourced from PubChem (CID 111637452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).