4-(3,3-dimethylmorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide

C14H20N2O3S2 — CID 106997855

IUPAC4-(3,3-dimethylmorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)N1CCOCC1(C)C
InChIInChI=1S/C14H20N2O3S2/c1-10-8-11(13(15)20)4-5-12(10)21(17,18)16-6-7-19-9-14(16,2)3/h4-5,8H,6-7,9H2,1-3H3,(H2,15,20)
InChIKeyWQPFFLFDSUCOAQ-UHFFFAOYSA-N
MW328.46 g/mol
LogP1.43
Rot. Bonds3

About 4-(3,3-dimethylmorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide

4-(3,3-dimethylmorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide (PubChem CID 106997855) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 4-(3,3-dimethylmorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(3,3-dimethylmorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide
PubChem CID106997855
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name4-(3,3-dimethylmorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)N1CCOCC1(C)C
InChIInChI=1S/C14H20N2O3S2/c1-10-8-11(13(15)20)4-5-12(10)21(17,18)16-6-7-19-9-14(16,2)3/h4-5,8H,6-7,9H2,1-3H3,(H2,15,20)
InChIKeyWQPFFLFDSUCOAQ-UHFFFAOYSA-N
XLogP1.43
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.43
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-morpholin-4-ylsulfonylbenzenecarbothioamide
CID 106997470
4-(4,4-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106998142
5-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzenecarbothioamide
CID 63289053
4-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106998568
4-(3,3-dimethylmorpholin-4-yl)sulfonyl-3,5-dimethylaniline
CID 79588769
3-amino-4-(3,3-dimethylmorpholin-4-yl)sulfonylbenzonitrile
CID 64899141
3-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzenecarbothioamide
CID 106998329
[4-(3,3-dimethylmorpholin-4-yl)sulfonyl-3,5-dimethylphenyl]hydrazine
CID 107327901
4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106998276
5-(3,3-dimethylmorpholin-4-yl)sulfonyl-2-methoxybenzamide
CID 146024510
3-methyl-4-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]benzenecarbothioamide
CID 106998164
4-(4-methoxy-3-methylphenyl)sulfonyl-3,3-dimethylmorpholine
CID 112507401

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylmorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide?
The IUPAC name of 4-(3,3-dimethylmorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide (CID 106997855) is 4-(3,3-dimethylmorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(3,3-dimethylmorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-(3,3-dimethylmorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1S(=O)(=O)N1CCOCC1(C)C.
What is the InChIKey of 4-(3,3-dimethylmorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide?
The InChIKey is WQPFFLFDSUCOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-10-8-11(13(15)20)4-5-12(10)21(17,18)16-6-7-19-9-14(16,2)3/h4-5,8H,6-7,9H2,1-3H3,(H2,15,20).
What are the key properties of 4-(3,3-dimethylmorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide?
4-(3,3-dimethylmorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide has a molecular weight of 328.46 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylmorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide is sourced from PubChem (CID 106997855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).