4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyridine-2-carbothioamide

C12H17N3O2S2 — CID 102883561

IUPAC4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyridine-2-carbothioamide
SMILESCC1CS(=O)(=O)CCN1Cc1ccnc(C(N)=S)c1
InChIInChI=1S/C12H17N3O2S2/c1-9-8-19(16,17)5-4-15(9)7-10-2-3-14-11(6-10)12(13)18/h2-3,6,9H,4-5,7-8H2,1H3,(H2,13,18)
InChIKeyHQQVILFHZDWSOB-UHFFFAOYSA-N
MW299.42 g/mol
LogP0.33
Rot. Bonds3

About 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyridine-2-carbothioamide

4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyridine-2-carbothioamide (PubChem CID 102883561) has the molecular formula C12H17N3O2S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyridine-2-carbothioamide
PubChem CID102883561
Molecular FormulaC12H17N3O2S2
Molecular Weight299.42 g/mol
Exact Mass299.08
IUPAC Name4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyridine-2-carbothioamide
SMILESCC1CS(=O)(=O)CCN1Cc1ccnc(C(N)=S)c1
InChIInChI=1S/C12H17N3O2S2/c1-9-8-19(16,17)5-4-15(9)7-10-2-3-14-11(6-10)12(13)18/h2-3,6,9H,4-5,7-8H2,1H3,(H2,13,18)
InChIKeyHQQVILFHZDWSOB-UHFFFAOYSA-N
XLogP0.33
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-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

Related Compounds

N'-hydroxy-4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyridine-2-carboximidamide
CID 136868244
[4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]hydrazine
CID 102886415
4-[(3-methylmorpholin-4-yl)methyl]pyridine-2-carbothioamide
CID 63882280
[3-fluoro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methanamine
CID 102882858
4-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]pyridine-2-carbothioamide
CID 79506838
2-iodo-4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline
CID 112751047
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]pyridine-2-carbothioamide
CID 102726478
3-chloro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]aniline
CID 102884244
[5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]hydrazine
CID 102886414
4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide
CID 102958052
4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
CID 83227298
4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide
CID 63881918

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyridine-2-carbothioamide (CID 102883561) is 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyridine-2-carbothioamide is CC1CS(=O)(=O)CCN1Cc1ccnc(C(N)=S)c1.
What is the InChIKey of 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyridine-2-carbothioamide?
The InChIKey is HQQVILFHZDWSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S2/c1-9-8-19(16,17)5-4-15(9)7-10-2-3-14-11(6-10)12(13)18/h2-3,6,9H,4-5,7-8H2,1H3,(H2,13,18).
What are the key properties of 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyridine-2-carbothioamide?
4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyridine-2-carbothioamide has a molecular weight of 299.42 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 102883561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).