N'-[5-[2-chloro-5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]phenyl]-6-methyl-3-(methyliminomethyl)-2-pyridinyl]methanimidamide

C21H20Cl2N6OS — CID 163369010

About N'-[5-[2-chloro-5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]phenyl]-6-methyl-3-(methyliminomethyl)-2-pyridinyl]methanimidamide

N'-[5-[2-chloro-5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]phenyl]-6-methyl-3-(methyliminomethyl)-2-pyridinyl]methanimidamide (PubChem CID 163369010) has the molecular formula C21H20Cl2N6OS and a molecular weight of 475.41 g/mol. Its IUPAC name is N'-[5-[2-chloro-5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]phenyl]-6-methyl-3-(methyliminomethyl)-2-pyridinyl]methanimidamide.

Molecular Properties

• Compound Name: N'-[5-[2-chloro-5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]phenyl]-6-methyl-3-(methyliminomethyl)-2-pyridinyl]methanimidamide
• PubChem CID: 163369010
• Molecular Formula: C21H20Cl2N6OS
• Molecular Weight: 475.41 g/mol
• Exact Mass: 474.08
• IUPAC Name: N'-[5-[2-chloro-5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]phenyl]-6-methyl-3-(methyliminomethyl)-2-pyridinyl]methanimidamide
• SMILES: C/N=C/c1cc(-c2cc(NSc3cc(Cl)cnc3OC)ccc2Cl)c(C)nc1/N=C/N
• InChI: InChI=1S/C21H20Cl2N6OS/c1-12-16(6-13(9-25-2)20(28-12)27-11-24)17-8-15(4-5-18(17)23)29-31-19-7-14(22)10-26-21(19)30-3/h4-11,29H,1-3H3,(H2,24,27,28)/b25-9+
• InChIKey: HNVIOAQGGRTAMS-YCPBAFNGSA-N
• XLogP: 5.55
• TPSA: 97.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.41
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[5-[2-chloro-5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]phenyl]-6-methyl-3-(methyliminomethyl)-2-pyridinyl]methanimidamide?

The IUPAC name of N'-[5-[2-chloro-5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]phenyl]-6-methyl-3-(methyliminomethyl)-2-pyridinyl]methanimidamide (CID 163369010) is N'-[5-[2-chloro-5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]phenyl]-6-methyl-3-(methyliminomethyl)-2-pyridinyl]methanimidamide.

What is the SMILES notation for N'-[5-[2-chloro-5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]phenyl]-6-methyl-3-(methyliminomethyl)-2-pyridinyl]methanimidamide?

The canonical SMILES for N'-[5-[2-chloro-5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]phenyl]-6-methyl-3-(methyliminomethyl)-2-pyridinyl]methanimidamide is C/N=C/c1cc(-c2cc(NSc3cc(Cl)cnc3OC)ccc2Cl)c(C)nc1/N=C/N.

What is the InChIKey of N'-[5-[2-chloro-5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]phenyl]-6-methyl-3-(methyliminomethyl)-2-pyridinyl]methanimidamide?

The InChIKey is HNVIOAQGGRTAMS-YCPBAFNGSA-N. The full InChI is InChI=1S/C21H20Cl2N6OS/c1-12-16(6-13(9-25-2)20(28-12)27-11-24)17-8-15(4-5-18(17)23)29-31-19-7-14(22)10-26-21(19)30-3/h4-11,29H,1-3H3,(H2,24,27,28)/b25-9+.

What are the key properties of N'-[5-[2-chloro-5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]phenyl]-6-methyl-3-(methyliminomethyl)-2-pyridinyl]methanimidamide?

N'-[5-[2-chloro-5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]phenyl]-6-methyl-3-(methyliminomethyl)-2-pyridinyl]methanimidamide has a molecular weight of 475.41 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[5-[2-chloro-5-[(5-chloro-2-methoxy-3-pyridinyl)sulfanylamino]phenyl]-6-methyl-3-(methyliminomethyl)-2-pyridinyl]methanimidamide is sourced from PubChem (CID 163369010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).