3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazine-4-carbothioamide

C13H12N4O2S — CID 80512123

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazine-4-carbothioamide
SMILESNC(=S)c1ccnnc1Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H12N4O2S/c14-12(20)9-3-4-15-17-13(9)16-8-1-2-10-11(7-8)19-6-5-18-10/h1-4,7H,5-6H2,(H2,14,20)(H,16,17)
InChIKeyAXLRRQBSQHXWQW-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.63
Rot. Bonds3

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazine-4-carbothioamide

3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazine-4-carbothioamide (PubChem CID 80512123) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazine-4-carbothioamide
PubChem CID80512123
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazine-4-carbothioamide
SMILESNC(=S)c1ccnnc1Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H12N4O2S/c14-12(20)9-3-4-15-17-13(9)16-8-1-2-10-11(7-8)19-6-5-18-10/h1-4,7H,5-6H2,(H2,14,20)(H,16,17)
InChIKeyAXLRRQBSQHXWQW-UHFFFAOYSA-N
XLogP1.63
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.63
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-[3-(dimethylamino)-4-methylanilino]pyridazine-4-carbothioamide
CID 115377757
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbenzenecarbothioamide
CID 107107788
3-[(6-methoxy-3-pyridinyl)amino]pyridazine-4-carbothioamide
CID 80510972
3-(5-chloro-2-fluoroanilino)pyridazine-4-carbothioamide
CID 80512072
4-(1,3-benzodioxol-5-ylamino)-2-methylbenzenecarbothioamide
CID 81278869
3-(2-fluoroanilino)pyridazine-4-carbothioamide
CID 80510994
3-(2-fluoro-5-methoxyanilino)pyridazine-4-carbothioamide
CID 80511551
4-(1,3-benzodioxol-5-ylamino)pyridine-2-carbothioamide
CID 55156079
3-(2,2-dimethylhydrazinyl)pyridazine-4-carbothioamide
CID 83016391
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,5-diamine
CID 79915694
3-(4-bromo-2-fluoroanilino)pyridazine-4-carbothioamide
CID 80510923
1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 2731589

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazine-4-carbothioamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazine-4-carbothioamide (CID 80512123) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazine-4-carbothioamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazine-4-carbothioamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazine-4-carbothioamide is NC(=S)c1ccnnc1Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazine-4-carbothioamide?
The InChIKey is AXLRRQBSQHXWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c14-12(20)9-3-4-15-17-13(9)16-8-1-2-10-11(7-8)19-6-5-18-10/h1-4,7H,5-6H2,(H2,14,20)(H,16,17).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazine-4-carbothioamide?
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazine-4-carbothioamide has a molecular weight of 288.33 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazine-4-carbothioamide is sourced from PubChem (CID 80512123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).