3-[5-hydroxypentyl(methyl)amino]pyridazine-4-carbothioamide

C11H18N4OS — CID 107199808

IUPAC3-[5-hydroxypentyl(methyl)amino]pyridazine-4-carbothioamide
SMILESCN(CCCCCO)c1nnccc1C(N)=S
InChIInChI=1S/C11H18N4OS/c1-15(7-3-2-4-8-16)11-9(10(12)17)5-6-13-14-11/h5-6,16H,2-4,7-8H2,1H3,(H2,12,17)
InChIKeyAOTAHKVXPCIYJZ-UHFFFAOYSA-N
MW254.36 g/mol
LogP0.71
Rot. Bonds7

About 3-[5-hydroxypentyl(methyl)amino]pyridazine-4-carbothioamide

3-[5-hydroxypentyl(methyl)amino]pyridazine-4-carbothioamide (PubChem CID 107199808) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is 3-[5-hydroxypentyl(methyl)amino]pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[5-hydroxypentyl(methyl)amino]pyridazine-4-carbothioamide
PubChem CID107199808
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC Name3-[5-hydroxypentyl(methyl)amino]pyridazine-4-carbothioamide
SMILESCN(CCCCCO)c1nnccc1C(N)=S
InChIInChI=1S/C11H18N4OS/c1-15(7-3-2-4-8-16)11-9(10(12)17)5-6-13-14-11/h5-6,16H,2-4,7-8H2,1H3,(H2,12,17)
InChIKeyAOTAHKVXPCIYJZ-UHFFFAOYSA-N
XLogP0.71
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 50.71
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-[2-hydroxyethyl(methyl)amino]pyridazine-4-carbothioamide
CID 80511976
ethyl 3-[(4-carbamothioylpyridazin-3-yl)-methylamino]propanoate
CID 80511255
3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
CID 80512200
2-[(4-carbamothioylpyridazin-3-yl)-methylamino]-N-methylacetamide
CID 80511917
4-[6-hydroxyhexyl(methyl)amino]benzenecarbothioamide
CID 107703805
3-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridazine-4-carbothioamide
CID 80511296
3-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
CID 107479884
3-[methyl(pentyl)amino]pyrazine-2-carbothioamide
CID 62683933
3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]pyridazine-4-carbothioamide
CID 80511340
2-[(4-carbamothioylpyridazin-3-yl)-methylamino]-N-cyclopropylacetamide
CID 80511338
4-[5-hydroxypentyl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 107199811
3-[methyl(propyl)amino]pyridazine-4-carboxylic acid
CID 80517652

Frequently Asked Questions

What is the IUPAC name of 3-[5-hydroxypentyl(methyl)amino]pyridazine-4-carbothioamide?
The IUPAC name of 3-[5-hydroxypentyl(methyl)amino]pyridazine-4-carbothioamide (CID 107199808) is 3-[5-hydroxypentyl(methyl)amino]pyridazine-4-carbothioamide.
What is the SMILES notation for 3-[5-hydroxypentyl(methyl)amino]pyridazine-4-carbothioamide?
The canonical SMILES for 3-[5-hydroxypentyl(methyl)amino]pyridazine-4-carbothioamide is CN(CCCCCO)c1nnccc1C(N)=S.
What is the InChIKey of 3-[5-hydroxypentyl(methyl)amino]pyridazine-4-carbothioamide?
The InChIKey is AOTAHKVXPCIYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c1-15(7-3-2-4-8-16)11-9(10(12)17)5-6-13-14-11/h5-6,16H,2-4,7-8H2,1H3,(H2,12,17).
What are the key properties of 3-[5-hydroxypentyl(methyl)amino]pyridazine-4-carbothioamide?
3-[5-hydroxypentyl(methyl)amino]pyridazine-4-carbothioamide has a molecular weight of 254.36 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-hydroxypentyl(methyl)amino]pyridazine-4-carbothioamide is sourced from PubChem (CID 107199808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).