(2R)-N-methyl-1-oxo-2-quinolin-3-ylthiane-2-carbothioamide

C16H18N2OS2 — CID 45266365

IUPAC(2R)-N-methyl-1-oxo-2-quinolin-3-ylthiane-2-carbothioamide
SMILESCNC(=S)[C@]1(c2cnc3ccccc3c2)CCCCS1=O
InChIInChI=1S/C16H18N2OS2/c1-17-15(20)16(8-4-5-9-21(16)19)13-10-12-6-2-3-7-14(12)18-11-13/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,17,20)/t16-,21?/m1/s1
InChIKeyRFKVPWIRGWYWII-UJONTBEJSA-N
MW318.47 g/mol
LogP2.91
Rot. Bonds2

About (2R)-N-methyl-1-oxo-2-quinolin-3-ylthiane-2-carbothioamide

(2R)-N-methyl-1-oxo-2-quinolin-3-ylthiane-2-carbothioamide (PubChem CID 45266365) has the molecular formula C16H18N2OS2 and a molecular weight of 318.47 g/mol. Its IUPAC name is (2R)-N-methyl-1-oxo-2-quinolin-3-ylthiane-2-carbothioamide.

Molecular Properties

Compound Name(2R)-N-methyl-1-oxo-2-quinolin-3-ylthiane-2-carbothioamide
PubChem CID45266365
Molecular FormulaC16H18N2OS2
Molecular Weight318.47 g/mol
Exact Mass318.09
IUPAC Name(2R)-N-methyl-1-oxo-2-quinolin-3-ylthiane-2-carbothioamide
SMILESCNC(=S)[C@]1(c2cnc3ccccc3c2)CCCCS1=O
InChIInChI=1S/C16H18N2OS2/c1-17-15(20)16(8-4-5-9-21(16)19)13-10-12-6-2-3-7-14(12)18-11-13/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,17,20)/t16-,21?/m1/s1
InChIKeyRFKVPWIRGWYWII-UJONTBEJSA-N
XLogP2.91
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-N-methyl-1-oxo-2-quinolin-3-ylthiane-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 (2R)-N-methyl-1-oxo-2-quinolin-3-ylthiane-2-carbothioamide?
The IUPAC name of (2R)-N-methyl-1-oxo-2-quinolin-3-ylthiane-2-carbothioamide (CID 45266365) is (2R)-N-methyl-1-oxo-2-quinolin-3-ylthiane-2-carbothioamide.
What is the SMILES notation for (2R)-N-methyl-1-oxo-2-quinolin-3-ylthiane-2-carbothioamide?
The canonical SMILES for (2R)-N-methyl-1-oxo-2-quinolin-3-ylthiane-2-carbothioamide is CNC(=S)[C@]1(c2cnc3ccccc3c2)CCCCS1=O.
What is the InChIKey of (2R)-N-methyl-1-oxo-2-quinolin-3-ylthiane-2-carbothioamide?
The InChIKey is RFKVPWIRGWYWII-UJONTBEJSA-N. The full InChI is InChI=1S/C16H18N2OS2/c1-17-15(20)16(8-4-5-9-21(16)19)13-10-12-6-2-3-7-14(12)18-11-13/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,17,20)/t16-,21?/m1/s1.
What are the key properties of (2R)-N-methyl-1-oxo-2-quinolin-3-ylthiane-2-carbothioamide?
(2R)-N-methyl-1-oxo-2-quinolin-3-ylthiane-2-carbothioamide has a molecular weight of 318.47 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-methyl-1-oxo-2-quinolin-3-ylthiane-2-carbothioamide is sourced from PubChem (CID 45266365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).