N-[(Z)-quinolin-2-ylmethylideneamino]thiomorpholine-4-carbothioamide

C₁₅H₁₆N₄S₂ — CID 155524028

About N-[(Z)-quinolin-2-ylmethylideneamino]thiomorpholine-4-carbothioamide

N-[(Z)-quinolin-2-ylmethylideneamino]thiomorpholine-4-carbothioamide (PubChem CID 155524028) has the molecular formula C₁₅H₁₆N₄S₂ and a molecular weight of 316.45 g/mol. Its IUPAC name is N-[(Z)-quinolin-2-ylmethylideneamino]thiomorpholine-4-carbothioamide.

Molecular Properties

• Compound Name: N-[(Z)-quinolin-2-ylmethylideneamino]thiomorpholine-4-carbothioamide
• PubChem CID: 155524028
• Molecular Formula: C₁₅H₁₆N₄S₂
• Molecular Weight: 316.45 g/mol
• Exact Mass: 316.08
• IUPAC Name: N-[(Z)-quinolin-2-ylmethylideneamino]thiomorpholine-4-carbothioamide
• SMILES: S=C(N/N=C\c1ccc2ccccc2n1)N1CCSCC1
• InChI: InChI=1S/C15H16N4S2/c20-15(19-7-9-21-10-8-19)18-16-11-13-6-5-12-3-1-2-4-14(12)17-13/h1-6,11H,7-10H2,(H,18,20)/b16-11-
• InChIKey: WGPSHBFSTZNGEP-WJDWOHSUSA-N
• XLogP: 2.49
• TPSA: 40.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	316.45
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-quinolin-2-ylmethylideneamino]thiomorpholine-4-carbothioamide?

The IUPAC name of N-[(Z)-quinolin-2-ylmethylideneamino]thiomorpholine-4-carbothioamide (CID 155524028) is N-[(Z)-quinolin-2-ylmethylideneamino]thiomorpholine-4-carbothioamide.

What is the SMILES notation for N-[(Z)-quinolin-2-ylmethylideneamino]thiomorpholine-4-carbothioamide?

The canonical SMILES for N-[(Z)-quinolin-2-ylmethylideneamino]thiomorpholine-4-carbothioamide is S=C(N/N=C\c1ccc2ccccc2n1)N1CCSCC1.

What is the InChIKey of N-[(Z)-quinolin-2-ylmethylideneamino]thiomorpholine-4-carbothioamide?

The InChIKey is WGPSHBFSTZNGEP-WJDWOHSUSA-N. The full InChI is InChI=1S/C15H16N4S2/c20-15(19-7-9-21-10-8-19)18-16-11-13-6-5-12-3-1-2-4-14(12)17-13/h1-6,11H,7-10H2,(H,18,20)/b16-11-.

What are the key properties of N-[(Z)-quinolin-2-ylmethylideneamino]thiomorpholine-4-carbothioamide?

N-[(Z)-quinolin-2-ylmethylideneamino]thiomorpholine-4-carbothioamide has a molecular weight of 316.45 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-quinolin-2-ylmethylideneamino]thiomorpholine-4-carbothioamide is sourced from PubChem (CID 155524028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155524028 — identifiers, structure, computed properties (public domain)

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