N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;(2Z)-2-(nitromethylidene)-1,3-thiazinane

C15H19ClN6O2S — CID 88537324

About N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;(2Z)-2-(nitromethylidene)-1,3-thiazinane

N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;(2Z)-2-(nitromethylidene)-1,3-thiazinane (PubChem CID 88537324) has the molecular formula C15H19ClN6O2S and a molecular weight of 382.88 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;(2Z)-2-(nitromethylidene)-1,3-thiazinane.

Molecular Properties

• Compound Name: N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;(2Z)-2-(nitromethylidene)-1,3-thiazinane
• PubChem CID: 88537324
• Molecular Formula: C15H19ClN6O2S
• Molecular Weight: 382.88 g/mol
• Exact Mass: 382.10
• IUPAC Name: N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;(2Z)-2-(nitromethylidene)-1,3-thiazinane
• SMILES: C/C(=N\C#N)N(C)Cc1ccc(Cl)nc1.O=[N+]([O-])/C=C1/NCCCS1
• InChI: InChI=1S/C10H11ClN4.C5H8N2O2S/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9;8-7(9)4-5-6-2-1-3-10-5/h3-5H,6H2,1-2H3;4,6H,1-3H2/b14-8+;5-4-
• InChIKey: RCQWCYOMWDQSEV-ZPLWZGFLSA-N
• XLogP: 2.85
• TPSA: 107.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.88
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;(2Z)-2-(nitromethylidene)-1,3-thiazinane?

The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;(2Z)-2-(nitromethylidene)-1,3-thiazinane (CID 88537324) is N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;(2Z)-2-(nitromethylidene)-1,3-thiazinane.

What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;(2Z)-2-(nitromethylidene)-1,3-thiazinane?

The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;(2Z)-2-(nitromethylidene)-1,3-thiazinane is C/C(=N\C#N)N(C)Cc1ccc(Cl)nc1.O=[N+]([O-])/C=C1/NCCCS1.

What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;(2Z)-2-(nitromethylidene)-1,3-thiazinane?

The InChIKey is RCQWCYOMWDQSEV-ZPLWZGFLSA-N. The full InChI is InChI=1S/C10H11ClN4.C5H8N2O2S/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9;8-7(9)4-5-6-2-1-3-10-5/h3-5H,6H2,1-2H3;4,6H,1-3H2/b14-8+;5-4-.

What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;(2Z)-2-(nitromethylidene)-1,3-thiazinane?

N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;(2Z)-2-(nitromethylidene)-1,3-thiazinane has a molecular weight of 382.88 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide;(2Z)-2-(nitromethylidene)-1,3-thiazinane is sourced from PubChem (CID 88537324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).