N-[(6-bromo-2-pyridinyl)methyl]-3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine

C12H7BrCl2N4S — CID 115938086

About N-[(6-bromo-2-pyridinyl)methyl]-3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine

N-[(6-bromo-2-pyridinyl)methyl]-3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (PubChem CID 115938086) has the molecular formula C12H7BrCl2N4S and a molecular weight of 390.09 g/mol. Its IUPAC name is N-[(6-bromo-2-pyridinyl)methyl]-3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine.

Molecular Properties

• Compound Name: N-[(6-bromo-2-pyridinyl)methyl]-3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
• PubChem CID: 115938086
• Molecular Formula: C12H7BrCl2N4S
• Molecular Weight: 390.09 g/mol
• Exact Mass: 387.90
• IUPAC Name: N-[(6-bromo-2-pyridinyl)methyl]-3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
• SMILES: Clc1cc(Cl)c(NCc2cccc(Br)n2)c2c1N=S=N2
• InChI: InChI=1S/C12H7BrCl2N4S/c13-9-3-1-2-6(17-9)5-16-10-7(14)4-8(15)11-12(10)19-20-18-11/h1-4,16H,5H2
• InChIKey: BJIIVTADJLWZIJ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 49.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.09
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?

The IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (CID 115938086) is N-[(6-bromo-2-pyridinyl)methyl]-3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine.

What is the SMILES notation for N-[(6-bromo-2-pyridinyl)methyl]-3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?

The canonical SMILES for N-[(6-bromo-2-pyridinyl)methyl]-3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is Clc1cc(Cl)c(NCc2cccc(Br)n2)c2c1N=S=N2.

What is the InChIKey of N-[(6-bromo-2-pyridinyl)methyl]-3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?

The InChIKey is BJIIVTADJLWZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrCl2N4S/c13-9-3-1-2-6(17-9)5-16-10-7(14)4-8(15)11-12(10)19-20-18-11/h1-4,16H,5H2.

What are the key properties of N-[(6-bromo-2-pyridinyl)methyl]-3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?

N-[(6-bromo-2-pyridinyl)methyl]-3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine has a molecular weight of 390.09 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-bromo-2-pyridinyl)methyl]-3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is sourced from PubChem (CID 115938086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).