5,6-dimethyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carbothioamide

C15H23N5S — CID 79928245

IUPAC5,6-dimethyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carbothioamide
SMILESCc1nnc(N2CC3CCCN3CC2C)c(C(N)=S)c1C
InChIInChI=1S/C15H23N5S/c1-9-7-19-6-4-5-12(19)8-20(9)15-13(14(16)21)10(2)11(3)17-18-15/h9,12H,4-8H2,1-3H3,(H2,16,21)
InChIKeyVVVQIUFPICLOPC-UHFFFAOYSA-N
MW305.45 g/mol
LogP1.40
Rot. Bonds2

About 5,6-dimethyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carbothioamide

5,6-dimethyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carbothioamide (PubChem CID 79928245) has the molecular formula C15H23N5S and a molecular weight of 305.45 g/mol. Its IUPAC name is 5,6-dimethyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name5,6-dimethyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carbothioamide
PubChem CID79928245
Molecular FormulaC15H23N5S
Molecular Weight305.45 g/mol
Exact Mass305.17
IUPAC Name5,6-dimethyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carbothioamide
SMILESCc1nnc(N2CC3CCCN3CC2C)c(C(N)=S)c1C
InChIInChI=1S/C15H23N5S/c1-9-7-19-6-4-5-12(19)8-20(9)15-13(14(16)21)10(2)11(3)17-18-15/h9,12H,4-8H2,1-3H3,(H2,16,21)
InChIKeyVVVQIUFPICLOPC-UHFFFAOYSA-N
XLogP1.40
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 51.40
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

3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide
CID 82747575
6-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-3-carbothioamide
CID 79921499
5,6-dimethyl-3-(3,4,5-trimethylpiperazin-1-yl)pyridazine-4-carbothioamide
CID 114536982
5,6-dimethyl-3-(2,3,5-trimethylpiperidin-1-yl)pyridazine-4-carbothioamide
CID 114593343
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5,6-dimethylpyridazine-4-carboxylic acid
CID 63155145
4,6-dimethyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carboxylic acid
CID 79929549
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5,6-dimethylpyridazine-4-carboximidamide
CID 79938613
5-methyl-6-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridin-3-amine
CID 79940906
N,2,5-trimethyl-6-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrimidin-4-amine
CID 80854791
3-(4,4-dimethylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carbothioamide
CID 55156899
3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carboxylic acid
CID 80517230
5-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1,3,4-thiadiazol-2-amine
CID 154565619

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carbothioamide?
The IUPAC name of 5,6-dimethyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carbothioamide (CID 79928245) is 5,6-dimethyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carbothioamide.
What is the SMILES notation for 5,6-dimethyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carbothioamide?
The canonical SMILES for 5,6-dimethyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carbothioamide is Cc1nnc(N2CC3CCCN3CC2C)c(C(N)=S)c1C.
What is the InChIKey of 5,6-dimethyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carbothioamide?
The InChIKey is VVVQIUFPICLOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5S/c1-9-7-19-6-4-5-12(19)8-20(9)15-13(14(16)21)10(2)11(3)17-18-15/h9,12H,4-8H2,1-3H3,(H2,16,21).
What are the key properties of 5,6-dimethyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carbothioamide?
5,6-dimethyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carbothioamide has a molecular weight of 305.45 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carbothioamide is sourced from PubChem (CID 79928245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).