N-(4-methyl-2-pyridinyl)-4-quinolin-2-ylpiperazine-1-carbothioamide

C20H21N5S — CID 53257089

IUPACN-(4-methyl-2-pyridinyl)-4-quinolin-2-ylpiperazine-1-carbothioamide
SMILESCc1ccnc(NC(=S)N2CCN(c3ccc4ccccc4n3)CC2)c1
InChIInChI=1S/C20H21N5S/c1-15-8-9-21-18(14-15)23-20(26)25-12-10-24(11-13-25)19-7-6-16-4-2-3-5-17(16)22-19/h2-9,14H,10-13H2,1H3,(H,21,23,26)
InChIKeyIZVUEODHJWUZTN-UHFFFAOYSA-N
MW363.49 g/mol
LogP3.46
Rot. Bonds2

About N-(4-methyl-2-pyridinyl)-4-quinolin-2-ylpiperazine-1-carbothioamide

N-(4-methyl-2-pyridinyl)-4-quinolin-2-ylpiperazine-1-carbothioamide (PubChem CID 53257089) has the molecular formula C20H21N5S and a molecular weight of 363.49 g/mol. Its IUPAC name is N-(4-methyl-2-pyridinyl)-4-quinolin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-methyl-2-pyridinyl)-4-quinolin-2-ylpiperazine-1-carbothioamide
PubChem CID53257089
Molecular FormulaC20H21N5S
Molecular Weight363.49 g/mol
Exact Mass363.15
IUPAC NameN-(4-methyl-2-pyridinyl)-4-quinolin-2-ylpiperazine-1-carbothioamide
SMILESCc1ccnc(NC(=S)N2CCN(c3ccc4ccccc4n3)CC2)c1
InChIInChI=1S/C20H21N5S/c1-15-8-9-21-18(14-15)23-20(26)25-12-10-24(11-13-25)19-7-6-16-4-2-3-5-17(16)22-19/h2-9,14H,10-13H2,1H3,(H,21,23,26)
InChIKeyIZVUEODHJWUZTN-UHFFFAOYSA-N
XLogP3.46
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(4-methyl-2-pyridinyl)-4-quinolin-2-ylpiperazine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2-pyridinyl)-4-quinolin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-(4-methyl-2-pyridinyl)-4-quinolin-2-ylpiperazine-1-carbothioamide (CID 53257089) is N-(4-methyl-2-pyridinyl)-4-quinolin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(4-methyl-2-pyridinyl)-4-quinolin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-(4-methyl-2-pyridinyl)-4-quinolin-2-ylpiperazine-1-carbothioamide is Cc1ccnc(NC(=S)N2CCN(c3ccc4ccccc4n3)CC2)c1.
What is the InChIKey of N-(4-methyl-2-pyridinyl)-4-quinolin-2-ylpiperazine-1-carbothioamide?
The InChIKey is IZVUEODHJWUZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5S/c1-15-8-9-21-18(14-15)23-20(26)25-12-10-24(11-13-25)19-7-6-16-4-2-3-5-17(16)22-19/h2-9,14H,10-13H2,1H3,(H,21,23,26).
What are the key properties of N-(4-methyl-2-pyridinyl)-4-quinolin-2-ylpiperazine-1-carbothioamide?
N-(4-methyl-2-pyridinyl)-4-quinolin-2-ylpiperazine-1-carbothioamide has a molecular weight of 363.49 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2-pyridinyl)-4-quinolin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 53257089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).