N-[[2-[(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]thiohydroxylamine

C14H18F2N4S — CID 157031244

IUPACN-[[2-[(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]thiohydroxylamine
SMILESFC1(F)CCC(Cc2cn3ncc(CNS)cc3n2)CC1
InChIInChI=1S/C14H18F2N4S/c15-14(16)3-1-10(2-4-14)5-12-9-20-13(19-12)6-11(7-17-20)8-18-21/h6-7,9-10,18,21H,1-5,8H2
InChIKeyMGUDEOWPLHHJOA-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.03
Rot. Bonds4

About N-[[2-[(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]thiohydroxylamine

N-[[2-[(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]thiohydroxylamine (PubChem CID 157031244) has the molecular formula C14H18F2N4S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-[[2-[(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]thiohydroxylamine.

Molecular Properties

Compound NameN-[[2-[(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]thiohydroxylamine
PubChem CID157031244
Molecular FormulaC14H18F2N4S
Molecular Weight312.39 g/mol
Exact Mass312.12
IUPAC NameN-[[2-[(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]thiohydroxylamine
SMILESFC1(F)CCC(Cc2cn3ncc(CNS)cc3n2)CC1
InChIInChI=1S/C14H18F2N4S/c15-14(16)3-1-10(2-4-14)5-12-9-20-13(19-12)6-11(7-17-20)8-18-21/h6-7,9-10,18,21H,1-5,8H2
InChIKeyMGUDEOWPLHHJOA-UHFFFAOYSA-N
XLogP3.03
TPSA42.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]thiohydroxylamine?
The IUPAC name of N-[[2-[(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]thiohydroxylamine (CID 157031244) is N-[[2-[(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]thiohydroxylamine.
What is the SMILES notation for N-[[2-[(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]thiohydroxylamine?
The canonical SMILES for N-[[2-[(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]thiohydroxylamine is FC1(F)CCC(Cc2cn3ncc(CNS)cc3n2)CC1.
What is the InChIKey of N-[[2-[(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]thiohydroxylamine?
The InChIKey is MGUDEOWPLHHJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N4S/c15-14(16)3-1-10(2-4-14)5-12-9-20-13(19-12)6-11(7-17-20)8-18-21/h6-7,9-10,18,21H,1-5,8H2.
What are the key properties of N-[[2-[(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]thiohydroxylamine?
N-[[2-[(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]thiohydroxylamine has a molecular weight of 312.39 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]thiohydroxylamine is sourced from PubChem (CID 157031244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).