4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide

C14H20N2O2S3 — CID 106998276

IUPAC4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)N1CC(C)SC(C)C1
InChIInChI=1S/C14H20N2O2S3/c1-9-6-12(14(15)19)4-5-13(9)21(17,18)16-7-10(2)20-11(3)8-16/h4-6,10-11H,7-8H2,1-3H3,(H2,15,19)
InChIKeySNBFZBRLZTWGQM-UHFFFAOYSA-N
MW344.53 g/mol
LogP2.14
Rot. Bonds3

About 4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide

4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide (PubChem CID 106998276) has the molecular formula C14H20N2O2S3 and a molecular weight of 344.53 g/mol. Its IUPAC name is 4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide
PubChem CID106998276
Molecular FormulaC14H20N2O2S3
Molecular Weight344.53 g/mol
Exact Mass344.07
IUPAC Name4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)N1CC(C)SC(C)C1
InChIInChI=1S/C14H20N2O2S3/c1-9-6-12(14(15)19)4-5-13(9)21(17,18)16-7-10(2)20-11(3)8-16/h4-6,10-11H,7-8H2,1-3H3,(H2,15,19)
InChIKeySNBFZBRLZTWGQM-UHFFFAOYSA-N
XLogP2.14
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.53
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide
CID 106998508
3-methyl-4-morpholin-4-ylsulfonylbenzenecarbothioamide
CID 106997470
4-(4,4-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106998142
3-methyl-4-(3-propylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide
CID 106998511
3-methyl-4-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]benzenecarbothioamide
CID 106998164
4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-3-methylbenzenecarbothioamide
CID 106997932
3-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzenecarbothioamide
CID 106998329
4-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106998568
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-4-methylbenzenecarbothioamide
CID 115559932
3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2,6-difluoroaniline
CID 107343588
4-(3,3-dimethylmorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106997855
3-methyl-4-[methyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide
CID 106997699

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide?
The IUPAC name of 4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide (CID 106998276) is 4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1S(=O)(=O)N1CC(C)SC(C)C1.
What is the InChIKey of 4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide?
The InChIKey is SNBFZBRLZTWGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S3/c1-9-6-12(14(15)19)4-5-13(9)21(17,18)16-7-10(2)20-11(3)8-16/h4-6,10-11H,7-8H2,1-3H3,(H2,15,19).
What are the key properties of 4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide?
4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide has a molecular weight of 344.53 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide is sourced from PubChem (CID 106998276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).