N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C19H32IN5O2S — CID 119156821

About N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 119156821) has the molecular formula C19H32IN5O2S and a molecular weight of 521.47 g/mol. Its IUPAC name is N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 119156821
• Molecular Formula: C19H32IN5O2S
• Molecular Weight: 521.47 g/mol
• Exact Mass: 521.13
• IUPAC Name: N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC1(N(C)C)CCSC1)N1CCN(C(=O)c2ccco2)CC1.I
• InChI: InChI=1S/C19H31N5O2S.HI/c1-4-20-18(21-14-19(22(2)3)7-13-27-15-19)24-10-8-23(9-11-24)17(25)16-6-5-12-26-16;/h5-6,12H,4,7-11,13-15H2,1-3H3,(H,20,21);1H
• InChIKey: SGWBFMPVJUYKHM-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 64.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.47
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 119156821) is N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1(N(C)C)CCSC1)N1CCN(C(=O)c2ccco2)CC1.I.

What is the InChIKey of N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is SGWBFMPVJUYKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2S.HI/c1-4-20-18(21-14-19(22(2)3)7-13-27-15-19)24-10-8-23(9-11-24)17(25)16-6-5-12-26-16;/h5-6,12H,4,7-11,13-15H2,1-3H3,(H,20,21);1H.

What are the key properties of N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 521.47 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-(dimethylamino)thiolan-3-yl]methyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119156821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).