3-[(5-bromo-3-pyridinyl)oxy]pyridazine-4-carbothioamide

C10H7BrN4OS — CID 80512745

IUPAC3-[(5-bromo-3-pyridinyl)oxy]pyridazine-4-carbothioamide
SMILESNC(=S)c1ccnnc1Oc1cncc(Br)c1
InChIInChI=1S/C10H7BrN4OS/c11-6-3-7(5-13-4-6)16-10-8(9(12)17)1-2-14-15-10/h1-5H,(H2,12,17)
InChIKeyRXQRITDWJBMCIK-UHFFFAOYSA-N
MW311.16 g/mol
LogP2.06
Rot. Bonds3

About 3-[(5-bromo-3-pyridinyl)oxy]pyridazine-4-carbothioamide

3-[(5-bromo-3-pyridinyl)oxy]pyridazine-4-carbothioamide (PubChem CID 80512745) has the molecular formula C10H7BrN4OS and a molecular weight of 311.16 g/mol. Its IUPAC name is 3-[(5-bromo-3-pyridinyl)oxy]pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[(5-bromo-3-pyridinyl)oxy]pyridazine-4-carbothioamide
PubChem CID80512745
Molecular FormulaC10H7BrN4OS
Molecular Weight311.16 g/mol
Exact Mass309.95
IUPAC Name3-[(5-bromo-3-pyridinyl)oxy]pyridazine-4-carbothioamide
SMILESNC(=S)c1ccnnc1Oc1cncc(Br)c1
InChIInChI=1S/C10H7BrN4OS/c11-6-3-7(5-13-4-6)16-10-8(9(12)17)1-2-14-15-10/h1-5H,(H2,12,17)
InChIKeyRXQRITDWJBMCIK-UHFFFAOYSA-N
XLogP2.06
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.16
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-bromo-3-pyridinyl)oxy]pyridazine-4-carboximidamide
CID 80514131
3-(3-propan-2-ylphenoxy)pyridazine-4-carbothioamide
CID 80512845
3-(4-butylphenoxy)pyridazine-4-carbothioamide
CID 115492623
3-(2,4-difluorophenoxy)pyridazine-4-carbothioamide
CID 80512567
3-(oxan-4-yloxy)pyridazine-4-carbothioamide
CID 80512432
5-[(5-bromo-3-pyridinyl)oxy]-3,6-dichloro-1,2,4-triazine
CID 81038303
3-(4-bromo-3,5-dimethylphenoxy)pyridazine-4-carboximidamide
CID 107724658
3-bromo-4-[(5-bromo-3-pyridinyl)oxy]benzamide
CID 82804888
3-(4-bromo-3,5-dimethylphenoxy)pyridazine-4-carboxylic acid
CID 107726786
3-(2-methylbutan-2-yloxy)pyridazine-4-carbothioamide
CID 80512855
3-(3-methoxypropoxy)pyridazine-4-carbothioamide
CID 80512547
3-[(3-methoxyphenyl)methoxy]pyridazine-4-carbothioamide
CID 80512658

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-pyridinyl)oxy]pyridazine-4-carbothioamide?
The IUPAC name of 3-[(5-bromo-3-pyridinyl)oxy]pyridazine-4-carbothioamide (CID 80512745) is 3-[(5-bromo-3-pyridinyl)oxy]pyridazine-4-carbothioamide.
What is the SMILES notation for 3-[(5-bromo-3-pyridinyl)oxy]pyridazine-4-carbothioamide?
The canonical SMILES for 3-[(5-bromo-3-pyridinyl)oxy]pyridazine-4-carbothioamide is NC(=S)c1ccnnc1Oc1cncc(Br)c1.
What is the InChIKey of 3-[(5-bromo-3-pyridinyl)oxy]pyridazine-4-carbothioamide?
The InChIKey is RXQRITDWJBMCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN4OS/c11-6-3-7(5-13-4-6)16-10-8(9(12)17)1-2-14-15-10/h1-5H,(H2,12,17).
What are the key properties of 3-[(5-bromo-3-pyridinyl)oxy]pyridazine-4-carbothioamide?
3-[(5-bromo-3-pyridinyl)oxy]pyridazine-4-carbothioamide has a molecular weight of 311.16 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-pyridinyl)oxy]pyridazine-4-carbothioamide is sourced from PubChem (CID 80512745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).