4-(6-aminopyridazin-3-yl)-2-propan-2-ylpiperazine-1-carbothioic S-acid

C12H19N5OS — CID 143604889

IUPAC4-(6-aminopyridazin-3-yl)-2-propan-2-ylpiperazine-1-carbothioic S-acid
SMILESCC(C)C1CN(c2ccc(N)nn2)CCN1C(=O)S
InChIInChI=1S/C12H19N5OS/c1-8(2)9-7-16(5-6-17(9)12(18)19)11-4-3-10(13)14-15-11/h3-4,8-9H,5-7H2,1-2H3,(H2,13,14)(H,18,19)
InChIKeyWNUNYSOQEACPIS-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.26
Rot. Bonds2

About 4-(6-aminopyridazin-3-yl)-2-propan-2-ylpiperazine-1-carbothioic S-acid

4-(6-aminopyridazin-3-yl)-2-propan-2-ylpiperazine-1-carbothioic S-acid (PubChem CID 143604889) has the molecular formula C12H19N5OS and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-(6-aminopyridazin-3-yl)-2-propan-2-ylpiperazine-1-carbothioic S-acid.

Molecular Properties

Compound Name4-(6-aminopyridazin-3-yl)-2-propan-2-ylpiperazine-1-carbothioic S-acid
PubChem CID143604889
Molecular FormulaC12H19N5OS
Molecular Weight281.38 g/mol
Exact Mass281.13
IUPAC Name4-(6-aminopyridazin-3-yl)-2-propan-2-ylpiperazine-1-carbothioic S-acid
SMILESCC(C)C1CN(c2ccc(N)nn2)CCN1C(=O)S
InChIInChI=1S/C12H19N5OS/c1-8(2)9-7-16(5-6-17(9)12(18)19)11-4-3-10(13)14-15-11/h3-4,8-9H,5-7H2,1-2H3,(H2,13,14)(H,18,19)
InChIKeyWNUNYSOQEACPIS-UHFFFAOYSA-N
XLogP1.26
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(6-aminopyridazin-3-yl)piperazin-1-yl]ethanone
CID 83536152
6-(4-methylpiperazin-1-yl)pyridazin-3-amine;hydrochloride
CID 127262604
6-(4-methylpiperidin-1-yl)pyridazin-3-amine
CID 66520536
tert-butyl (2R,6S)-4-(6-aminopyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 168895164
N'-(2-fluorophenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide
CID 141390749
benzyl 4-[5-(dimethylcarbamoyl)pyrazin-2-yl]-2-propan-2-ylpiperazine-1-carboxylate
CID 69194574
(3R)-4-(cyclopropylmethyl)-1-(6-methylpyridazin-3-yl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95455835
[1-(6-aminopyridazin-3-yl)piperidin-4-yl]-(4-fluorophenyl)methanone
CID 67173303
6-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]pyridazin-3-amine
CID 140876627
4-[6-(morpholine-4-carbonyl)pyridazin-3-yl]-2-propan-2-yl-N-quinolin-5-ylpiperazine-1-carbothioamide
CID 87745177
(2S)-2-methyl-4-(6-methylpyridazin-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 157444836
2-propan-2-yl-N-quinolin-5-yl-4-(6-quinolin-5-ylpyridazin-3-yl)piperazine-1-carbothioamide;bis(2,2,2-trifluoroacetic acid)
CID 158275832

Frequently Asked Questions

What is the IUPAC name of 4-(6-aminopyridazin-3-yl)-2-propan-2-ylpiperazine-1-carbothioic S-acid?
The IUPAC name of 4-(6-aminopyridazin-3-yl)-2-propan-2-ylpiperazine-1-carbothioic S-acid (CID 143604889) is 4-(6-aminopyridazin-3-yl)-2-propan-2-ylpiperazine-1-carbothioic S-acid.
What is the SMILES notation for 4-(6-aminopyridazin-3-yl)-2-propan-2-ylpiperazine-1-carbothioic S-acid?
The canonical SMILES for 4-(6-aminopyridazin-3-yl)-2-propan-2-ylpiperazine-1-carbothioic S-acid is CC(C)C1CN(c2ccc(N)nn2)CCN1C(=O)S.
What is the InChIKey of 4-(6-aminopyridazin-3-yl)-2-propan-2-ylpiperazine-1-carbothioic S-acid?
The InChIKey is WNUNYSOQEACPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-8(2)9-7-16(5-6-17(9)12(18)19)11-4-3-10(13)14-15-11/h3-4,8-9H,5-7H2,1-2H3,(H2,13,14)(H,18,19).
What are the key properties of 4-(6-aminopyridazin-3-yl)-2-propan-2-ylpiperazine-1-carbothioic S-acid?
4-(6-aminopyridazin-3-yl)-2-propan-2-ylpiperazine-1-carbothioic S-acid has a molecular weight of 281.38 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-aminopyridazin-3-yl)-2-propan-2-ylpiperazine-1-carbothioic S-acid is sourced from PubChem (CID 143604889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).