3-(2-pyrrolidin-1-ylethoxy)pyridazine-4-carbothioamide

C11H16N4OS — CID 80512741

IUPAC3-(2-pyrrolidin-1-ylethoxy)pyridazine-4-carbothioamide
SMILESNC(=S)c1ccnnc1OCCN1CCCC1
InChIInChI=1S/C11H16N4OS/c12-10(17)9-3-4-13-14-11(9)16-8-7-15-5-1-2-6-15/h3-4H,1-2,5-8H2,(H2,12,17)
InChIKeyHGDIKDQNRLSCIC-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.59
Rot. Bonds5

About 3-(2-pyrrolidin-1-ylethoxy)pyridazine-4-carbothioamide

3-(2-pyrrolidin-1-ylethoxy)pyridazine-4-carbothioamide (PubChem CID 80512741) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-(2-pyrrolidin-1-ylethoxy)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-(2-pyrrolidin-1-ylethoxy)pyridazine-4-carbothioamide
PubChem CID80512741
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name3-(2-pyrrolidin-1-ylethoxy)pyridazine-4-carbothioamide
SMILESNC(=S)c1ccnnc1OCCN1CCCC1
InChIInChI=1S/C11H16N4OS/c12-10(17)9-3-4-13-14-11(9)16-8-7-15-5-1-2-6-15/h3-4H,1-2,5-8H2,(H2,12,17)
InChIKeyHGDIKDQNRLSCIC-UHFFFAOYSA-N
XLogP0.59
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.59
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

2-[2-(azocan-1-yl)ethoxy]benzenecarbothioamide
CID 43290517
3-(3-methoxypropoxy)pyridazine-4-carbothioamide
CID 80512547
3-(2-cyclopropylethoxy)pyridazine-4-carbothioamide
CID 106201688
3-(2-propoxyethoxy)pyridazine-4-carbothioamide
CID 80512552
3-(cyclopentylmethoxy)pyridazine-4-carbothioamide
CID 80512708
3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzenecarbothioamide
CID 22687601
2-bromo-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide
CID 107278359
2-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide
CID 55153706
3-[2-(dimethylamino)-2-methylpropoxy]pyridazine-4-carbothioamide
CID 80512781
6-(2-pyrrolidin-1-ylethoxy)pyrazine-2-carbothioamide
CID 71397493
3-bromo-2-(2-piperidin-1-ylethoxy)pyridine
CID 55136336
3-(2-methylbutan-2-yloxy)pyridazine-4-carbothioamide
CID 80512855

Frequently Asked Questions

What is the IUPAC name of 3-(2-pyrrolidin-1-ylethoxy)pyridazine-4-carbothioamide?
The IUPAC name of 3-(2-pyrrolidin-1-ylethoxy)pyridazine-4-carbothioamide (CID 80512741) is 3-(2-pyrrolidin-1-ylethoxy)pyridazine-4-carbothioamide.
What is the SMILES notation for 3-(2-pyrrolidin-1-ylethoxy)pyridazine-4-carbothioamide?
The canonical SMILES for 3-(2-pyrrolidin-1-ylethoxy)pyridazine-4-carbothioamide is NC(=S)c1ccnnc1OCCN1CCCC1.
What is the InChIKey of 3-(2-pyrrolidin-1-ylethoxy)pyridazine-4-carbothioamide?
The InChIKey is HGDIKDQNRLSCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c12-10(17)9-3-4-13-14-11(9)16-8-7-15-5-1-2-6-15/h3-4H,1-2,5-8H2,(H2,12,17).
What are the key properties of 3-(2-pyrrolidin-1-ylethoxy)pyridazine-4-carbothioamide?
3-(2-pyrrolidin-1-ylethoxy)pyridazine-4-carbothioamide has a molecular weight of 252.34 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyrrolidin-1-ylethoxy)pyridazine-4-carbothioamide is sourced from PubChem (CID 80512741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).