3-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridazine-4-carbothioamide

C10H16N4O2S — CID 80511296

IUPAC3-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridazine-4-carbothioamide
SMILESCOCC(O)CN(C)c1nnccc1C(N)=S
InChIInChI=1S/C10H16N4O2S/c1-14(5-7(15)6-16-2)10-8(9(11)17)3-4-12-13-10/h3-4,7,15H,5-6H2,1-2H3,(H2,11,17)
InChIKeyZDKDBEJDPSUQOG-UHFFFAOYSA-N
MW256.33 g/mol
LogP-0.45
Rot. Bonds6

About 3-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridazine-4-carbothioamide

3-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridazine-4-carbothioamide (PubChem CID 80511296) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridazine-4-carbothioamide
PubChem CID80511296
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC Name3-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridazine-4-carbothioamide
SMILESCOCC(O)CN(C)c1nnccc1C(N)=S
InChIInChI=1S/C10H16N4O2S/c1-14(5-7(15)6-16-2)10-8(9(11)17)3-4-12-13-10/h3-4,7,15H,5-6H2,1-2H3,(H2,11,17)
InChIKeyZDKDBEJDPSUQOG-UHFFFAOYSA-N
XLogP-0.45
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-hydroxyethyl(methyl)amino]pyridazine-4-carbothioamide
CID 80511976
2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide
CID 62948804
3-[methyl(2,2,2-trifluoroethyl)amino]pyridazine-4-carbothioamide
CID 80512200
2-[(4-carbamothioylpyridazin-3-yl)-methylamino]-N-methylacetamide
CID 80511917
2-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridine-4-carbothioamide
CID 54998776
3-[5-hydroxypentyl(methyl)amino]pyridazine-4-carbothioamide
CID 107199808
ethyl 3-[(4-carbamothioylpyridazin-3-yl)-methylamino]propanoate
CID 80511255
ethyl 2-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridine-3-carboxylate
CID 54999147
2-[(4-carbamothioylpyridazin-3-yl)-methylamino]-N-cyclopropylacetamide
CID 80511338
3-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide
CID 82804546
3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]pyridazine-4-carbothioamide
CID 80511340
3-[1-cyclopropylethyl(methyl)amino]pyridazine-4-carbothioamide
CID 80511923

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridazine-4-carbothioamide?
The IUPAC name of 3-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridazine-4-carbothioamide (CID 80511296) is 3-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridazine-4-carbothioamide.
What is the SMILES notation for 3-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridazine-4-carbothioamide?
The canonical SMILES for 3-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridazine-4-carbothioamide is COCC(O)CN(C)c1nnccc1C(N)=S.
What is the InChIKey of 3-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridazine-4-carbothioamide?
The InChIKey is ZDKDBEJDPSUQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c1-14(5-7(15)6-16-2)10-8(9(11)17)3-4-12-13-10/h3-4,7,15H,5-6H2,1-2H3,(H2,11,17).
What are the key properties of 3-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridazine-4-carbothioamide?
3-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridazine-4-carbothioamide has a molecular weight of 256.33 g/mol, XLogP of -0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridazine-4-carbothioamide is sourced from PubChem (CID 80511296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).