(2R)-2-(3-cyanophenyl)-N-methyl-1-oxothiane-2-carbothioamide

C14H16N2OS2 — CID 45266363

IUPAC(2R)-2-(3-cyanophenyl)-N-methyl-1-oxothiane-2-carbothioamide
SMILESCNC(=S)[C@]1(c2cccc(C#N)c2)CCCCS1=O
InChIInChI=1S/C14H16N2OS2/c1-16-13(18)14(7-2-3-8-19(14)17)12-6-4-5-11(9-12)10-15/h4-6,9H,2-3,7-8H2,1H3,(H,16,18)/t14-,19?/m1/s1
InChIKeySBQVKOZDYKNIKI-MJTSIZKDSA-N
MW292.43 g/mol
LogP2.23
Rot. Bonds2

About (2R)-2-(3-cyanophenyl)-N-methyl-1-oxothiane-2-carbothioamide

(2R)-2-(3-cyanophenyl)-N-methyl-1-oxothiane-2-carbothioamide (PubChem CID 45266363) has the molecular formula C14H16N2OS2 and a molecular weight of 292.43 g/mol. Its IUPAC name is (2R)-2-(3-cyanophenyl)-N-methyl-1-oxothiane-2-carbothioamide.

Molecular Properties

Compound Name(2R)-2-(3-cyanophenyl)-N-methyl-1-oxothiane-2-carbothioamide
PubChem CID45266363
Molecular FormulaC14H16N2OS2
Molecular Weight292.43 g/mol
Exact Mass292.07
IUPAC Name(2R)-2-(3-cyanophenyl)-N-methyl-1-oxothiane-2-carbothioamide
SMILESCNC(=S)[C@]1(c2cccc(C#N)c2)CCCCS1=O
InChIInChI=1S/C14H16N2OS2/c1-16-13(18)14(7-2-3-8-19(14)17)12-6-4-5-11(9-12)10-15/h4-6,9H,2-3,7-8H2,1H3,(H,16,18)/t14-,19?/m1/s1
InChIKeySBQVKOZDYKNIKI-MJTSIZKDSA-N
XLogP2.23
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-(3-cyanophenyl)-N-methyl-1-oxothiane-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)-2-(3-cyanophenyl)-N-methyl-1-oxothiane-2-carbothioamide?
The IUPAC name of (2R)-2-(3-cyanophenyl)-N-methyl-1-oxothiane-2-carbothioamide (CID 45266363) is (2R)-2-(3-cyanophenyl)-N-methyl-1-oxothiane-2-carbothioamide.
What is the SMILES notation for (2R)-2-(3-cyanophenyl)-N-methyl-1-oxothiane-2-carbothioamide?
The canonical SMILES for (2R)-2-(3-cyanophenyl)-N-methyl-1-oxothiane-2-carbothioamide is CNC(=S)[C@]1(c2cccc(C#N)c2)CCCCS1=O.
What is the InChIKey of (2R)-2-(3-cyanophenyl)-N-methyl-1-oxothiane-2-carbothioamide?
The InChIKey is SBQVKOZDYKNIKI-MJTSIZKDSA-N. The full InChI is InChI=1S/C14H16N2OS2/c1-16-13(18)14(7-2-3-8-19(14)17)12-6-4-5-11(9-12)10-15/h4-6,9H,2-3,7-8H2,1H3,(H,16,18)/t14-,19?/m1/s1.
What are the key properties of (2R)-2-(3-cyanophenyl)-N-methyl-1-oxothiane-2-carbothioamide?
(2R)-2-(3-cyanophenyl)-N-methyl-1-oxothiane-2-carbothioamide has a molecular weight of 292.43 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-cyanophenyl)-N-methyl-1-oxothiane-2-carbothioamide is sourced from PubChem (CID 45266363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).