N'-[[3-(diethylaminomethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

C20H31IN6S — CID 111051107

About N'-[[3-(diethylaminomethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-[[3-(diethylaminomethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111051107) has the molecular formula C20H31IN6S and a molecular weight of 514.48 g/mol. Its IUPAC name is N'-[[3-(diethylaminomethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[[3-(diethylaminomethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111051107
• Molecular Formula: C20H31IN6S
• Molecular Weight: 514.48 g/mol
• Exact Mass: 514.14
• IUPAC Name: N'-[[3-(diethylaminomethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN(CC)Cc1cccc(C/N=C(\N)N2CCN(c3nccs3)CC2)c1.I
• InChI: InChI=1S/C20H30N6S.HI/c1-3-24(4-2)16-18-7-5-6-17(14-18)15-23-19(21)25-9-11-26(12-10-25)20-22-8-13-27-20;/h5-8,13-14H,3-4,9-12,15-16H2,1-2H3,(H2,21,23);1H
• InChIKey: YWFCDSDMDUQOIM-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 60.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.48
LogP ≤ 5	3.24
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-(diethylaminomethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[[3-(diethylaminomethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111051107) is N'-[[3-(diethylaminomethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[[3-(diethylaminomethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-[[3-(diethylaminomethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN(CC)Cc1cccc(C/N=C(\N)N2CCN(c3nccs3)CC2)c1.I.

What is the InChIKey of N'-[[3-(diethylaminomethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is YWFCDSDMDUQOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6S.HI/c1-3-24(4-2)16-18-7-5-6-17(14-18)15-23-19(21)25-9-11-26(12-10-25)20-22-8-13-27-20;/h5-8,13-14H,3-4,9-12,15-16H2,1-2H3,(H2,21,23);1H.

What are the key properties of N'-[[3-(diethylaminomethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?

N'-[[3-(diethylaminomethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 514.48 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-(diethylaminomethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111051107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).