3-(4-cyclopropylpiperazin-1-yl)pyridazine-4-carbothioamide

C12H17N5S — CID 80512243

IUPAC3-(4-cyclopropylpiperazin-1-yl)pyridazine-4-carbothioamide
SMILESNC(=S)c1ccnnc1N1CCN(C2CC2)CC1
InChIInChI=1S/C12H17N5S/c13-11(18)10-3-4-14-15-12(10)17-7-5-16(6-8-17)9-1-2-9/h3-4,9H,1-2,5-8H2,(H2,13,18)
InChIKeyLSZRQVFIRVAJET-UHFFFAOYSA-N
MW263.37 g/mol
LogP0.40
Rot. Bonds3

About 3-(4-cyclopropylpiperazin-1-yl)pyridazine-4-carbothioamide

3-(4-cyclopropylpiperazin-1-yl)pyridazine-4-carbothioamide (PubChem CID 80512243) has the molecular formula C12H17N5S and a molecular weight of 263.37 g/mol. Its IUPAC name is 3-(4-cyclopropylpiperazin-1-yl)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-(4-cyclopropylpiperazin-1-yl)pyridazine-4-carbothioamide
PubChem CID80512243
Molecular FormulaC12H17N5S
Molecular Weight263.37 g/mol
Exact Mass263.12
IUPAC Name3-(4-cyclopropylpiperazin-1-yl)pyridazine-4-carbothioamide
SMILESNC(=S)c1ccnnc1N1CCN(C2CC2)CC1
InChIInChI=1S/C12H17N5S/c13-11(18)10-3-4-14-15-12(10)17-7-5-16(6-8-17)9-1-2-9/h3-4,9H,1-2,5-8H2,(H2,13,18)
InChIKeyLSZRQVFIRVAJET-UHFFFAOYSA-N
XLogP0.40
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 50.40
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-(4,4-dimethylazepan-1-yl)pyridazine-4-carbothioamide
CID 80511713
2-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide
CID 61443000
3-(4-butan-2-ylpiperazin-1-yl)pyridazine-4-carbothioamide
CID 80511238
3-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazine-4-carbothioamide
CID 107455172
3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)pyridazine-4-carbothioamide
CID 80511478
5-chloro-2-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide
CID 55078417
3-chloro-2-(4-cyclopropylpiperazin-1-yl)-N'-hydroxypyridine-4-carboximidamide
CID 136739363
3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pyridazine-4-carbothioamide
CID 102781157
2-bromo-6-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide
CID 114882091
2-(4-methylpiperidin-1-yl)pyridine-3-carbothioamide
CID 24705416
4-(4-cyclopentylpiperazin-1-yl)-2-methylbenzenecarbothioamide
CID 81268916
methyl 4-(4-carbamothioylpyridazin-3-yl)morpholine-2-carboxylate
CID 115534896

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopropylpiperazin-1-yl)pyridazine-4-carbothioamide?
The IUPAC name of 3-(4-cyclopropylpiperazin-1-yl)pyridazine-4-carbothioamide (CID 80512243) is 3-(4-cyclopropylpiperazin-1-yl)pyridazine-4-carbothioamide.
What is the SMILES notation for 3-(4-cyclopropylpiperazin-1-yl)pyridazine-4-carbothioamide?
The canonical SMILES for 3-(4-cyclopropylpiperazin-1-yl)pyridazine-4-carbothioamide is NC(=S)c1ccnnc1N1CCN(C2CC2)CC1.
What is the InChIKey of 3-(4-cyclopropylpiperazin-1-yl)pyridazine-4-carbothioamide?
The InChIKey is LSZRQVFIRVAJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5S/c13-11(18)10-3-4-14-15-12(10)17-7-5-16(6-8-17)9-1-2-9/h3-4,9H,1-2,5-8H2,(H2,13,18).
What are the key properties of 3-(4-cyclopropylpiperazin-1-yl)pyridazine-4-carbothioamide?
3-(4-cyclopropylpiperazin-1-yl)pyridazine-4-carbothioamide has a molecular weight of 263.37 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopropylpiperazin-1-yl)pyridazine-4-carbothioamide is sourced from PubChem (CID 80512243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).