1-[[3-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide

C19H30IN5OS — CID 111803820

About 1-[[3-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide

1-[[3-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide (PubChem CID 111803820) has the molecular formula C19H30IN5OS and a molecular weight of 503.45 g/mol. Its IUPAC name is 1-[[3-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 1-[[3-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
• PubChem CID: 111803820
• Molecular Formula: C19H30IN5OS
• Molecular Weight: 503.45 g/mol
• Exact Mass: 503.12
• IUPAC Name: 1-[[3-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
• SMILES: I.NC(=O)C1CCCN(Cc2cccc(C/N=C(\N)N3CCSCC3)c2)C1
• InChI: InChI=1S/C19H29N5OS.HI/c20-18(25)17-5-2-6-23(14-17)13-16-4-1-3-15(11-16)12-22-19(21)24-7-9-26-10-8-24;/h1,3-4,11,17H,2,5-10,12-14H2,(H2,20,25)(H2,21,22);1H
• InChIKey: MHGHJJOUDDQJSF-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 87.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.45
LogP ≤ 5	1.87
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?

The IUPAC name of 1-[[3-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide (CID 111803820) is 1-[[3-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide.

What is the SMILES notation for 1-[[3-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?

The canonical SMILES for 1-[[3-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide is I.NC(=O)C1CCCN(Cc2cccc(C/N=C(\N)N3CCSCC3)c2)C1.

What is the InChIKey of 1-[[3-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?

The InChIKey is MHGHJJOUDDQJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5OS.HI/c20-18(25)17-5-2-6-23(14-17)13-16-4-1-3-15(11-16)12-22-19(21)24-7-9-26-10-8-24;/h1,3-4,11,17H,2,5-10,12-14H2,(H2,20,25)(H2,21,22);1H.

What are the key properties of 1-[[3-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?

1-[[3-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide has a molecular weight of 503.45 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111803820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).