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

C14H20N2O2S3 — CID 106998568

IUPAC4-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)N1CCSC(C)(C)C1
InChIInChI=1S/C14H20N2O2S3/c1-10-8-11(13(15)19)4-5-12(10)21(17,18)16-6-7-20-14(2,3)9-16/h4-5,8H,6-7,9H2,1-3H3,(H2,15,19)
InChIKeySCUUOUQMSWRPJY-UHFFFAOYSA-N
MW344.53 g/mol
LogP2.15
Rot. Bonds3

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

4-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide (PubChem CID 106998568) has the molecular formula C14H20N2O2S3 and a molecular weight of 344.53 g/mol. Its IUPAC name is 4-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide
PubChem CID106998568
Molecular FormulaC14H20N2O2S3
Molecular Weight344.53 g/mol
Exact Mass344.07
IUPAC Name4-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)N1CCSC(C)(C)C1
InChIInChI=1S/C14H20N2O2S3/c1-10-8-11(13(15)19)4-5-12(10)21(17,18)16-6-7-20-14(2,3)9-16/h4-5,8H,6-7,9H2,1-3H3,(H2,15,19)
InChIKeySCUUOUQMSWRPJY-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
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

4-(4,4-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106998142
3-methyl-4-morpholin-4-ylsulfonylbenzenecarbothioamide
CID 106997470
4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106998276
3-methyl-4-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]benzenecarbothioamide
CID 106998164
3-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzenecarbothioamide
CID 106998329
4-(5-bromo-2-methylphenyl)sulfonyl-2,2-dimethylthiomorpholine
CID 113252457
4-(3,3-dimethylmorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106997855
3-methyl-4-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide
CID 106998508
3-methyl-4-(3-propylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide
CID 106998511
3-methyl-4-[(1-methylcyclopentyl)methylsulfamoyl]benzenecarbothioamide
CID 106998240
5-bromo-3-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-methylaniline
CID 114380320
2-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-fluorobenzoic acid
CID 102919651

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide?
The IUPAC name of 4-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide (CID 106998568) is 4-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1S(=O)(=O)N1CCSC(C)(C)C1.
What is the InChIKey of 4-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide?
The InChIKey is SCUUOUQMSWRPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S3/c1-10-8-11(13(15)19)4-5-12(10)21(17,18)16-6-7-20-14(2,3)9-16/h4-5,8H,6-7,9H2,1-3H3,(H2,15,19).
What are the key properties of 4-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide?
4-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide has a molecular weight of 344.53 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide is sourced from PubChem (CID 106998568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).