N-(1,4-dithian-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine

C11H13N5O2S2 — CID 133419178

IUPACN-(1,4-dithian-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine
SMILESO=[N+]([O-])c1cnc2ccc(NCC3CSCCS3)nn12
InChIInChI=1S/C11H13N5O2S2/c17-16(18)11-6-13-10-2-1-9(14-15(10)11)12-5-8-7-19-3-4-20-8/h1-2,6,8H,3-5,7H2,(H,12,14)
InChIKeyBAXPBGVOHKQBAV-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.90
Rot. Bonds4

About N-(1,4-dithian-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine

N-(1,4-dithian-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine (PubChem CID 133419178) has the molecular formula C11H13N5O2S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is N-(1,4-dithian-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(1,4-dithian-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine
PubChem CID133419178
Molecular FormulaC11H13N5O2S2
Molecular Weight311.39 g/mol
Exact Mass311.05
IUPAC NameN-(1,4-dithian-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine
SMILESO=[N+]([O-])c1cnc2ccc(NCC3CSCCS3)nn12
InChIInChI=1S/C11H13N5O2S2/c17-16(18)11-6-13-10-2-1-9(14-15(10)11)12-5-8-7-19-3-4-20-8/h1-2,6,8H,3-5,7H2,(H,12,14)
InChIKeyBAXPBGVOHKQBAV-UHFFFAOYSA-N
XLogP1.90
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,4-dithian-2-ylmethyl)-5-nitropyridin-2-amine
CID 113253344
3-nitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[1,2-b]pyridazin-6-amine
CID 133486938
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133418579
N-[(3-ethylthiophen-2-yl)methyl]-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133419438
3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]pentan-1-ol
CID 133419413
5-bromo-N-(1,4-dithian-2-ylmethyl)pyridin-2-amine
CID 115689549
N-(2-imidazol-1-ylethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 75522198
N,2,2-trimethyl-3-[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]propanamide
CID 133421643
3-nitro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]imidazo[1,2-b]pyridazin-6-amine
CID 133433331
3-nitro-N-[(1-phenylcyclopentyl)methyl]imidazo[1,2-b]pyridazin-6-amine
CID 133434229
3-nitro-N-[1-(oxan-4-yl)ethyl]imidazo[1,2-b]pyridazin-6-amine
CID 133420474
3-nitro-N-[3-(oxolan-3-yloxy)propyl]imidazo[1,2-b]pyridazin-6-amine
CID 133419648

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dithian-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of N-(1,4-dithian-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine (CID 133419178) is N-(1,4-dithian-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for N-(1,4-dithian-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for N-(1,4-dithian-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine is O=[N+]([O-])c1cnc2ccc(NCC3CSCCS3)nn12.
What is the InChIKey of N-(1,4-dithian-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine?
The InChIKey is BAXPBGVOHKQBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S2/c17-16(18)11-6-13-10-2-1-9(14-15(10)11)12-5-8-7-19-3-4-20-8/h1-2,6,8H,3-5,7H2,(H,12,14).
What are the key properties of N-(1,4-dithian-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine?
N-(1,4-dithian-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine has a molecular weight of 311.39 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dithian-2-ylmethyl)-3-nitroimidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 133419178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).