N'-(1-isoquinolin-1-ylethyl)-4-pyridin-2-ylpiperazine-1-carbothiohydrazide

C21H24N6S — CID 3000691

IUPACN'-(1-isoquinolin-1-ylethyl)-4-pyridin-2-ylpiperazine-1-carbothiohydrazide
SMILESCC(NNC(=S)N1CCN(c2ccccn2)CC1)c1nccc2ccccc12
InChIInChI=1S/C21H24N6S/c1-16(20-18-7-3-2-6-17(18)9-11-23-20)24-25-21(28)27-14-12-26(13-15-27)19-8-4-5-10-22-19/h2-11,16,24H,12-15H2,1H3,(H,25,28)
InChIKeyKLYOLLLMOLFUSQ-UHFFFAOYSA-N
MW392.53 g/mol
LogP2.89
Rot. Bonds4

About N'-(1-isoquinolin-1-ylethyl)-4-pyridin-2-ylpiperazine-1-carbothiohydrazide

N'-(1-isoquinolin-1-ylethyl)-4-pyridin-2-ylpiperazine-1-carbothiohydrazide (PubChem CID 3000691) has the molecular formula C21H24N6S and a molecular weight of 392.53 g/mol. Its IUPAC name is N'-(1-isoquinolin-1-ylethyl)-4-pyridin-2-ylpiperazine-1-carbothiohydrazide.

Molecular Properties

Compound NameN'-(1-isoquinolin-1-ylethyl)-4-pyridin-2-ylpiperazine-1-carbothiohydrazide
PubChem CID3000691
Molecular FormulaC21H24N6S
Molecular Weight392.53 g/mol
Exact Mass392.18
IUPAC NameN'-(1-isoquinolin-1-ylethyl)-4-pyridin-2-ylpiperazine-1-carbothiohydrazide
SMILESCC(NNC(=S)N1CCN(c2ccccn2)CC1)c1nccc2ccccc12
InChIInChI=1S/C21H24N6S/c1-16(20-18-7-3-2-6-17(18)9-11-23-20)24-25-21(28)27-14-12-26(13-15-27)19-8-4-5-10-22-19/h2-11,16,24H,12-15H2,1H3,(H,25,28)
InChIKeyKLYOLLLMOLFUSQ-UHFFFAOYSA-N
XLogP2.89
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexyl-(4-(1-piperazin-1-yl(2,6)naphthyridin-3-yl)pyridin-2-yl)amine
CID 25020250
2-Methyl-N~1~-[3-(Pyridin-4-Yl)-2,6-Naphthyridin-1-Yl]propane-1,2-Diamine
CID 24996161
1-[3-(2-Cyclohexylaminopyridin-4-yl)[2,6]naphthyridin-1-yl]-piperidine-4-carboxylic Acid Piperidin-4-ylamide
CID 46900230
4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine
CID 156526894
4,6-Dimethyl-N'-(3-Pyridin-2-Ylisoquinolin-1-Yl)pyrimidine-2-Carboximidamide
CID 44363627
1-(4-Methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)phthalazine
CID 2951746
N-[3-(2-pyridyl)-1-isoquinolyl]benzamidine
CID 463105
N'-(3-pyridin-2-ylisoquinolin-1-yl)pyridine-2-carboximidamide
CID 463108
4-Benzyl-1-(4-(2-pyridyl)piperazinyl)phthalazine
CID 18526613
1-Pyridin-4-ylmethyl-4-(4-pyridin-2-ylpiperazin-1-yl)phthalazine
CID 20875737
Cyclohexyl-{4-[1-(4-methylpiperazin-1-yl)[2,6]naphthyridin-3-yl]pyridin-2-yl}amine
CID 25020308
N-methyl-N'-(3-pyridin-4-yl-2,6-naphthyridin-1-yl)ethane-1,2-diamine
CID 25113021

Frequently Asked Questions

What is the IUPAC name of N'-(1-isoquinolin-1-ylethyl)-4-pyridin-2-ylpiperazine-1-carbothiohydrazide?
The IUPAC name of N'-(1-isoquinolin-1-ylethyl)-4-pyridin-2-ylpiperazine-1-carbothiohydrazide (CID 3000691) is N'-(1-isoquinolin-1-ylethyl)-4-pyridin-2-ylpiperazine-1-carbothiohydrazide.
What is the SMILES notation for N'-(1-isoquinolin-1-ylethyl)-4-pyridin-2-ylpiperazine-1-carbothiohydrazide?
The canonical SMILES for N'-(1-isoquinolin-1-ylethyl)-4-pyridin-2-ylpiperazine-1-carbothiohydrazide is CC(NNC(=S)N1CCN(c2ccccn2)CC1)c1nccc2ccccc12.
What is the InChIKey of N'-(1-isoquinolin-1-ylethyl)-4-pyridin-2-ylpiperazine-1-carbothiohydrazide?
The InChIKey is KLYOLLLMOLFUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6S/c1-16(20-18-7-3-2-6-17(18)9-11-23-20)24-25-21(28)27-14-12-26(13-15-27)19-8-4-5-10-22-19/h2-11,16,24H,12-15H2,1H3,(H,25,28).
What are the key properties of N'-(1-isoquinolin-1-ylethyl)-4-pyridin-2-ylpiperazine-1-carbothiohydrazide?
N'-(1-isoquinolin-1-ylethyl)-4-pyridin-2-ylpiperazine-1-carbothiohydrazide has a molecular weight of 392.53 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-isoquinolin-1-ylethyl)-4-pyridin-2-ylpiperazine-1-carbothiohydrazide is sourced from PubChem (CID 3000691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).