N'-(1-quinolin-2-ylethyl)pyrrolidine-1-carbothiohydrazide

C16H20N4S — CID 3006015

IUPACN'-(1-quinolin-2-ylethyl)pyrrolidine-1-carbothiohydrazide
SMILESCC(NNC(=S)N1CCCC1)c1ccc2ccccc2n1
InChIInChI=1S/C16H20N4S/c1-12(18-19-16(21)20-10-4-5-11-20)14-9-8-13-6-2-3-7-15(13)17-14/h2-3,6-9,12,18H,4-5,10-11H2,1H3,(H,19,21)
InChIKeyMTLLEBUSDCDMEA-UHFFFAOYSA-N
MW300.43 g/mol
LogP2.77
Rot. Bonds3

About N'-(1-quinolin-2-ylethyl)pyrrolidine-1-carbothiohydrazide

N'-(1-quinolin-2-ylethyl)pyrrolidine-1-carbothiohydrazide (PubChem CID 3006015) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is N'-(1-quinolin-2-ylethyl)pyrrolidine-1-carbothiohydrazide.

Molecular Properties

Compound NameN'-(1-quinolin-2-ylethyl)pyrrolidine-1-carbothiohydrazide
PubChem CID3006015
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC NameN'-(1-quinolin-2-ylethyl)pyrrolidine-1-carbothiohydrazide
SMILESCC(NNC(=S)N1CCCC1)c1ccc2ccccc2n1
InChIInChI=1S/C16H20N4S/c1-12(18-19-16(21)20-10-4-5-11-20)14-9-8-13-6-2-3-7-15(13)17-14/h2-3,6-9,12,18H,4-5,10-11H2,1H3,(H,19,21)
InChIKeyMTLLEBUSDCDMEA-UHFFFAOYSA-N
XLogP2.77
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of N'-(1-quinolin-2-ylethyl)pyrrolidine-1-carbothiohydrazide?
The IUPAC name of N'-(1-quinolin-2-ylethyl)pyrrolidine-1-carbothiohydrazide (CID 3006015) is N'-(1-quinolin-2-ylethyl)pyrrolidine-1-carbothiohydrazide.
What is the SMILES notation for N'-(1-quinolin-2-ylethyl)pyrrolidine-1-carbothiohydrazide?
The canonical SMILES for N'-(1-quinolin-2-ylethyl)pyrrolidine-1-carbothiohydrazide is CC(NNC(=S)N1CCCC1)c1ccc2ccccc2n1.
What is the InChIKey of N'-(1-quinolin-2-ylethyl)pyrrolidine-1-carbothiohydrazide?
The InChIKey is MTLLEBUSDCDMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c1-12(18-19-16(21)20-10-4-5-11-20)14-9-8-13-6-2-3-7-15(13)17-14/h2-3,6-9,12,18H,4-5,10-11H2,1H3,(H,19,21).
What are the key properties of N'-(1-quinolin-2-ylethyl)pyrrolidine-1-carbothiohydrazide?
N'-(1-quinolin-2-ylethyl)pyrrolidine-1-carbothiohydrazide has a molecular weight of 300.43 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-quinolin-2-ylethyl)pyrrolidine-1-carbothiohydrazide is sourced from PubChem (CID 3006015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).