3-(3-methoxypropoxy)pyridazine-4-carbothioamide

C9H13N3O2S — CID 80512547

IUPAC3-(3-methoxypropoxy)pyridazine-4-carbothioamide
SMILESCOCCCOc1nnccc1C(N)=S
InChIInChI=1S/C9H13N3O2S/c1-13-5-2-6-14-9-7(8(10)15)3-4-11-12-9/h3-4H,2,5-6H2,1H3,(H2,10,15)
InChIKeyXRVPEQCKQJRDSO-UHFFFAOYSA-N
MW227.29 g/mol
LogP0.53
Rot. Bonds6

About 3-(3-methoxypropoxy)pyridazine-4-carbothioamide

3-(3-methoxypropoxy)pyridazine-4-carbothioamide (PubChem CID 80512547) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 3-(3-methoxypropoxy)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-(3-methoxypropoxy)pyridazine-4-carbothioamide
PubChem CID80512547
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name3-(3-methoxypropoxy)pyridazine-4-carbothioamide
SMILESCOCCCOc1nnccc1C(N)=S
InChIInChI=1S/C9H13N3O2S/c1-13-5-2-6-14-9-7(8(10)15)3-4-11-12-9/h3-4H,2,5-6H2,1H3,(H2,10,15)
InChIKeyXRVPEQCKQJRDSO-UHFFFAOYSA-N
XLogP0.53
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-propoxyethoxy)pyridazine-4-carbothioamide
CID 80512552
3-(2-cyclopropylethoxy)pyridazine-4-carbothioamide
CID 106201688
2-[2-(3-methoxypropoxy)ethoxy]pyridine-3-carbothioamide
CID 103177659
3-(2-pyrrolidin-1-ylethoxy)pyridazine-4-carbothioamide
CID 80512741
3-[2-(dimethylamino)-2-methylpropoxy]pyridazine-4-carbothioamide
CID 80512781
3-(cyclopentylmethoxy)pyridazine-4-carbothioamide
CID 80512708
3-[(3-methoxyphenyl)methoxy]pyridazine-4-carbothioamide
CID 80512658
3-(2-methylbutan-2-yloxy)pyridazine-4-carbothioamide
CID 80512855
3-(4-butylphenoxy)pyridazine-4-carbothioamide
CID 115492623
2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936297
3-[3-(2-methoxyethoxy)propoxy]pyrazine-2-carbothioamide
CID 103402515
4-bromo-2-(3-methoxypropoxy)benzenecarbothioamide
CID 114903718

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropoxy)pyridazine-4-carbothioamide?
The IUPAC name of 3-(3-methoxypropoxy)pyridazine-4-carbothioamide (CID 80512547) is 3-(3-methoxypropoxy)pyridazine-4-carbothioamide.
What is the SMILES notation for 3-(3-methoxypropoxy)pyridazine-4-carbothioamide?
The canonical SMILES for 3-(3-methoxypropoxy)pyridazine-4-carbothioamide is COCCCOc1nnccc1C(N)=S.
What is the InChIKey of 3-(3-methoxypropoxy)pyridazine-4-carbothioamide?
The InChIKey is XRVPEQCKQJRDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-13-5-2-6-14-9-7(8(10)15)3-4-11-12-9/h3-4H,2,5-6H2,1H3,(H2,10,15).
What are the key properties of 3-(3-methoxypropoxy)pyridazine-4-carbothioamide?
3-(3-methoxypropoxy)pyridazine-4-carbothioamide has a molecular weight of 227.29 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropoxy)pyridazine-4-carbothioamide is sourced from PubChem (CID 80512547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).