3-(4-propan-2-yloxybutylamino)pyridazine-4-carbothioamide

C12H20N4OS — CID 106010196

IUPAC3-(4-propan-2-yloxybutylamino)pyridazine-4-carbothioamide
SMILESCC(C)OCCCCNc1nnccc1C(N)=S
InChIInChI=1S/C12H20N4OS/c1-9(2)17-8-4-3-6-14-12-10(11(13)18)5-7-15-16-12/h5,7,9H,3-4,6,8H2,1-2H3,(H2,13,18)(H,14,16)
InChIKeyWSSGINJKNLCBRX-UHFFFAOYSA-N
MW268.39 g/mol
LogP1.73
Rot. Bonds8

About 3-(4-propan-2-yloxybutylamino)pyridazine-4-carbothioamide

3-(4-propan-2-yloxybutylamino)pyridazine-4-carbothioamide (PubChem CID 106010196) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 3-(4-propan-2-yloxybutylamino)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-(4-propan-2-yloxybutylamino)pyridazine-4-carbothioamide
PubChem CID106010196
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name3-(4-propan-2-yloxybutylamino)pyridazine-4-carbothioamide
SMILESCC(C)OCCCCNc1nnccc1C(N)=S
InChIInChI=1S/C12H20N4OS/c1-9(2)17-8-4-3-6-14-12-10(11(13)18)5-7-15-16-12/h5,7,9H,3-4,6,8H2,1-2H3,(H2,13,18)(H,14,16)
InChIKeyWSSGINJKNLCBRX-UHFFFAOYSA-N
XLogP1.73
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 51.73
H-Bond Donors ≤ 52
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-(pentylamino)pyridazine-4-carbothioamide
CID 80510880
5-chloro-2-(4-propan-2-yloxybutylamino)benzenecarbothioamide
CID 106010192
4-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide
CID 114136901
3-(4-methoxybutylamino)pyridazine-4-carboxylic acid
CID 80517584
3-(2,2-dimethylpropylamino)pyridazine-4-carbothioamide
CID 80512264
5,6-dimethyl-3-(4-propan-2-yloxybutylamino)pyridazine-4-carbothioamide
CID 106010142
3-[(2-methoxy-2-methylpropyl)amino]pyridazine-4-carbothioamide
CID 104761839
2-[(4-carbamothioylpyridazin-3-yl)amino]-N-propan-2-ylacetamide
CID 80512381
3-[(2-methyl-3-methylsulfanylpropyl)amino]pyridazine-4-carbothioamide
CID 80511799
6-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide
CID 114136897
3-[(2-methoxyphenyl)methylamino]pyridazine-4-carbothioamide
CID 80510898
4-methoxy-2-(2-propan-2-yloxyethylamino)benzenecarbothioamide
CID 104761774

Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-yloxybutylamino)pyridazine-4-carbothioamide?
The IUPAC name of 3-(4-propan-2-yloxybutylamino)pyridazine-4-carbothioamide (CID 106010196) is 3-(4-propan-2-yloxybutylamino)pyridazine-4-carbothioamide.
What is the SMILES notation for 3-(4-propan-2-yloxybutylamino)pyridazine-4-carbothioamide?
The canonical SMILES for 3-(4-propan-2-yloxybutylamino)pyridazine-4-carbothioamide is CC(C)OCCCCNc1nnccc1C(N)=S.
What is the InChIKey of 3-(4-propan-2-yloxybutylamino)pyridazine-4-carbothioamide?
The InChIKey is WSSGINJKNLCBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-9(2)17-8-4-3-6-14-12-10(11(13)18)5-7-15-16-12/h5,7,9H,3-4,6,8H2,1-2H3,(H2,13,18)(H,14,16).
What are the key properties of 3-(4-propan-2-yloxybutylamino)pyridazine-4-carbothioamide?
3-(4-propan-2-yloxybutylamino)pyridazine-4-carbothioamide has a molecular weight of 268.39 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-yloxybutylamino)pyridazine-4-carbothioamide is sourced from PubChem (CID 106010196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).