4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]pyridine-2-carbothioamide

C17H19N3S — CID 63883465

IUPAC4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]pyridine-2-carbothioamide
SMILESCC1Cc2ccccc2N(Cc2ccnc(C(N)=S)c2)C1
InChIInChI=1S/C17H19N3S/c1-12-8-14-4-2-3-5-16(14)20(10-12)11-13-6-7-19-15(9-13)17(18)21/h2-7,9,12H,8,10-11H2,1H3,(H2,18,21)
InChIKeyOXKFXYSTGFLRIT-UHFFFAOYSA-N
MW297.43 g/mol
LogP2.91
Rot. Bonds3

About 4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]pyridine-2-carbothioamide

4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]pyridine-2-carbothioamide (PubChem CID 63883465) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is 4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]pyridine-2-carbothioamide
PubChem CID63883465
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]pyridine-2-carbothioamide
SMILESCC1Cc2ccccc2N(Cc2ccnc(C(N)=S)c2)C1
InChIInChI=1S/C17H19N3S/c1-12-8-14-4-2-3-5-16(14)20(10-12)11-13-6-7-19-15(9-13)17(18)21/h2-7,9,12H,8,10-11H2,1H3,(H2,18,21)
InChIKeyOXKFXYSTGFLRIT-UHFFFAOYSA-N
XLogP2.91
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]pyridine-2-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 4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]pyridine-2-carbothioamide (CID 63883465) is 4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]pyridine-2-carbothioamide is CC1Cc2ccccc2N(Cc2ccnc(C(N)=S)c2)C1.
What is the InChIKey of 4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]pyridine-2-carbothioamide?
The InChIKey is OXKFXYSTGFLRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S/c1-12-8-14-4-2-3-5-16(14)20(10-12)11-13-6-7-19-15(9-13)17(18)21/h2-7,9,12H,8,10-11H2,1H3,(H2,18,21).
What are the key properties of 4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]pyridine-2-carbothioamide?
4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]pyridine-2-carbothioamide has a molecular weight of 297.43 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 63883465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).