3-(2,3-dihydroindol-1-yl)pyridazine-4-carbothioamide

C13H12N4S — CID 80511988

IUPAC3-(2,3-dihydroindol-1-yl)pyridazine-4-carbothioamide
SMILESNC(=S)c1ccnnc1N1CCc2ccccc21
InChIInChI=1S/C13H12N4S/c14-12(18)10-5-7-15-16-13(10)17-8-6-9-3-1-2-4-11(9)17/h1-5,7H,6,8H2,(H2,14,18)
InChIKeyMSKGWTYEOWOBCI-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.80
Rot. Bonds2

About 3-(2,3-dihydroindol-1-yl)pyridazine-4-carbothioamide

3-(2,3-dihydroindol-1-yl)pyridazine-4-carbothioamide (PubChem CID 80511988) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-(2,3-dihydroindol-1-yl)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-(2,3-dihydroindol-1-yl)pyridazine-4-carbothioamide
PubChem CID80511988
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name3-(2,3-dihydroindol-1-yl)pyridazine-4-carbothioamide
SMILESNC(=S)c1ccnnc1N1CCc2ccccc21
InChIInChI=1S/C13H12N4S/c14-12(18)10-5-7-15-16-13(10)17-8-6-9-3-1-2-4-11(9)17/h1-5,7H,6,8H2,(H2,14,18)
InChIKeyMSKGWTYEOWOBCI-UHFFFAOYSA-N
XLogP1.80
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydroindol-1-yl)pyridine-3-carbothioamide
CID 24692134
2-(2,3-dihydroindol-1-yl)-4-methoxybenzenecarbothioamide
CID 81306234
4-(2,3-dihydroindol-1-yl)-3-fluorobenzenecarbothioamide
CID 43657805
3-(2,3-dihydroindol-1-yl)quinoxalin-2-amine
CID 102985180
4-(3,4-dihydro-2H-quinolin-1-yl)-2,3-difluorobenzenecarbothioamide
CID 107934465
1-(3-methyl-2-pyridinyl)-2,3-dihydroindole
CID 143449251
4-bromo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarbothioamide
CID 114903311
3-(4-cyclopropylpiperazin-1-yl)pyridazine-4-carbothioamide
CID 80512243
5-amino-6-(2,3-dihydroindol-1-yl)pyridine-3-carboxylic acid
CID 81440035
3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pyridazine-4-carbothioamide
CID 102781157
5-amino-4-(2,3-dihydroindol-1-yl)-1H-pyrimidin-6-one
CID 135709705
N-cyclopropyl-2-(2,3-dihydroindol-1-yl)pyridine-3-carboxamide
CID 84576404

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroindol-1-yl)pyridazine-4-carbothioamide?
The IUPAC name of 3-(2,3-dihydroindol-1-yl)pyridazine-4-carbothioamide (CID 80511988) is 3-(2,3-dihydroindol-1-yl)pyridazine-4-carbothioamide.
What is the SMILES notation for 3-(2,3-dihydroindol-1-yl)pyridazine-4-carbothioamide?
The canonical SMILES for 3-(2,3-dihydroindol-1-yl)pyridazine-4-carbothioamide is NC(=S)c1ccnnc1N1CCc2ccccc21.
What is the InChIKey of 3-(2,3-dihydroindol-1-yl)pyridazine-4-carbothioamide?
The InChIKey is MSKGWTYEOWOBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c14-12(18)10-5-7-15-16-13(10)17-8-6-9-3-1-2-4-11(9)17/h1-5,7H,6,8H2,(H2,14,18).
What are the key properties of 3-(2,3-dihydroindol-1-yl)pyridazine-4-carbothioamide?
3-(2,3-dihydroindol-1-yl)pyridazine-4-carbothioamide has a molecular weight of 256.33 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroindol-1-yl)pyridazine-4-carbothioamide is sourced from PubChem (CID 80511988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).