2-propan-2-yl-4-[6-(propan-2-ylamino)pyridazin-3-yl]-N-quinolin-5-ylpiperazine-1-carbothioamide

C24H31N7S — CID 86619343

IUPAC2-propan-2-yl-4-[6-(propan-2-ylamino)pyridazin-3-yl]-N-quinolin-5-ylpiperazine-1-carbothioamide
SMILESCC(C)Nc1ccc(N2CCN(C(=S)Nc3cccc4ncccc34)C(C(C)C)C2)nn1
InChIInChI=1S/C24H31N7S/c1-16(2)21-15-30(23-11-10-22(28-29-23)26-17(3)4)13-14-31(21)24(32)27-20-9-5-8-19-18(20)7-6-12-25-19/h5-12,16-17,21H,13-15H2,1-4H3,(H,26,28)(H,27,32)
InChIKeyWZZPSDBRZVSBNE-UHFFFAOYSA-N
MW449.63 g/mol
LogP4.39
Rot. Bonds5

About 2-propan-2-yl-4-[6-(propan-2-ylamino)pyridazin-3-yl]-N-quinolin-5-ylpiperazine-1-carbothioamide

2-propan-2-yl-4-[6-(propan-2-ylamino)pyridazin-3-yl]-N-quinolin-5-ylpiperazine-1-carbothioamide (PubChem CID 86619343) has the molecular formula C24H31N7S and a molecular weight of 449.63 g/mol. Its IUPAC name is 2-propan-2-yl-4-[6-(propan-2-ylamino)pyridazin-3-yl]-N-quinolin-5-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name2-propan-2-yl-4-[6-(propan-2-ylamino)pyridazin-3-yl]-N-quinolin-5-ylpiperazine-1-carbothioamide
PubChem CID86619343
Molecular FormulaC24H31N7S
Molecular Weight449.63 g/mol
Exact Mass449.24
IUPAC Name2-propan-2-yl-4-[6-(propan-2-ylamino)pyridazin-3-yl]-N-quinolin-5-ylpiperazine-1-carbothioamide
SMILESCC(C)Nc1ccc(N2CCN(C(=S)Nc3cccc4ncccc34)C(C(C)C)C2)nn1
InChIInChI=1S/C24H31N7S/c1-16(2)21-15-30(23-11-10-22(28-29-23)26-17(3)4)13-14-31(21)24(32)27-20-9-5-8-19-18(20)7-6-12-25-19/h5-12,16-17,21H,13-15H2,1-4H3,(H,26,28)(H,27,32)
InChIKeyWZZPSDBRZVSBNE-UHFFFAOYSA-N
XLogP4.39
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.63
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-[6-(propan-2-ylamino)pyridazin-3-yl]-N-quinolin-5-ylpiperazine-1-carbothioamide?
The IUPAC name of 2-propan-2-yl-4-[6-(propan-2-ylamino)pyridazin-3-yl]-N-quinolin-5-ylpiperazine-1-carbothioamide (CID 86619343) is 2-propan-2-yl-4-[6-(propan-2-ylamino)pyridazin-3-yl]-N-quinolin-5-ylpiperazine-1-carbothioamide.
What is the SMILES notation for 2-propan-2-yl-4-[6-(propan-2-ylamino)pyridazin-3-yl]-N-quinolin-5-ylpiperazine-1-carbothioamide?
The canonical SMILES for 2-propan-2-yl-4-[6-(propan-2-ylamino)pyridazin-3-yl]-N-quinolin-5-ylpiperazine-1-carbothioamide is CC(C)Nc1ccc(N2CCN(C(=S)Nc3cccc4ncccc34)C(C(C)C)C2)nn1.
What is the InChIKey of 2-propan-2-yl-4-[6-(propan-2-ylamino)pyridazin-3-yl]-N-quinolin-5-ylpiperazine-1-carbothioamide?
The InChIKey is WZZPSDBRZVSBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7S/c1-16(2)21-15-30(23-11-10-22(28-29-23)26-17(3)4)13-14-31(21)24(32)27-20-9-5-8-19-18(20)7-6-12-25-19/h5-12,16-17,21H,13-15H2,1-4H3,(H,26,28)(H,27,32).
What are the key properties of 2-propan-2-yl-4-[6-(propan-2-ylamino)pyridazin-3-yl]-N-quinolin-5-ylpiperazine-1-carbothioamide?
2-propan-2-yl-4-[6-(propan-2-ylamino)pyridazin-3-yl]-N-quinolin-5-ylpiperazine-1-carbothioamide has a molecular weight of 449.63 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-[6-(propan-2-ylamino)pyridazin-3-yl]-N-quinolin-5-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 86619343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).