3-[(4-methylmorpholin-2-yl)methylsulfamoyl]benzenecarbothioamide

C13H19N3O3S2 — CID 79083016

IUPAC3-[(4-methylmorpholin-2-yl)methylsulfamoyl]benzenecarbothioamide
SMILESCN1CCOC(CNS(=O)(=O)c2cccc(C(N)=S)c2)C1
InChIInChI=1S/C13H19N3O3S2/c1-16-5-6-19-11(9-16)8-15-21(17,18)12-4-2-3-10(7-12)13(14)20/h2-4,7,11,15H,5-6,8-9H2,1H3,(H2,14,20)
InChIKeyYWNJYEWOZLMDMZ-UHFFFAOYSA-N
MW329.45 g/mol
LogP-0.07
Rot. Bonds5

About 3-[(4-methylmorpholin-2-yl)methylsulfamoyl]benzenecarbothioamide

3-[(4-methylmorpholin-2-yl)methylsulfamoyl]benzenecarbothioamide (PubChem CID 79083016) has the molecular formula C13H19N3O3S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 3-[(4-methylmorpholin-2-yl)methylsulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(4-methylmorpholin-2-yl)methylsulfamoyl]benzenecarbothioamide
PubChem CID79083016
Molecular FormulaC13H19N3O3S2
Molecular Weight329.45 g/mol
Exact Mass329.09
IUPAC Name3-[(4-methylmorpholin-2-yl)methylsulfamoyl]benzenecarbothioamide
SMILESCN1CCOC(CNS(=O)(=O)c2cccc(C(N)=S)c2)C1
InChIInChI=1S/C13H19N3O3S2/c1-16-5-6-19-11(9-16)8-15-21(17,18)12-4-2-3-10(7-12)13(14)20/h2-4,7,11,15H,5-6,8-9H2,1H3,(H2,14,20)
InChIKeyYWNJYEWOZLMDMZ-UHFFFAOYSA-N
XLogP-0.07
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1-aminoethyl)-N-[(4-methylmorpholin-2-yl)methyl]benzenesulfonamide
CID 79083047
3-[(1-ethylpyrrolidin-3-yl)methylsulfamoyl]benzenecarbothioamide
CID 60857196
3-(2-ethylmorpholin-4-yl)sulfonylbenzenecarbothioamide
CID 43562909
2-hydroxy-N-[(4-methylmorpholin-2-yl)methyl]benzenesulfonamide
CID 81245074
3-chloro-N-[2-(4-methylmorpholin-2-yl)ethyl]benzenesulfonamide
CID 110710013
6-(methylamino)-N-[(4-methylmorpholin-2-yl)methyl]pyridine-3-sulfonamide
CID 79071689
3-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 81042057
2-(aminomethyl)-3-fluoro-N-[(4-methylmorpholin-2-yl)methyl]benzenesulfonamide
CID 79078860
3-(2-methylpropylsulfamoyl)benzenecarbothioamide
CID 24692710
2-[(4-methylmorpholin-2-yl)methylsulfamoyl]propanethioamide
CID 79072297
[(2S)-1-amino-1-oxopropan-2-yl] 3-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 7976905
1-[2-(aminomethyl)phenyl]-N-[(4-methylmorpholin-2-yl)methyl]methanesulfonamide
CID 79079333

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylmorpholin-2-yl)methylsulfamoyl]benzenecarbothioamide?
The IUPAC name of 3-[(4-methylmorpholin-2-yl)methylsulfamoyl]benzenecarbothioamide (CID 79083016) is 3-[(4-methylmorpholin-2-yl)methylsulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(4-methylmorpholin-2-yl)methylsulfamoyl]benzenecarbothioamide?
The canonical SMILES for 3-[(4-methylmorpholin-2-yl)methylsulfamoyl]benzenecarbothioamide is CN1CCOC(CNS(=O)(=O)c2cccc(C(N)=S)c2)C1.
What is the InChIKey of 3-[(4-methylmorpholin-2-yl)methylsulfamoyl]benzenecarbothioamide?
The InChIKey is YWNJYEWOZLMDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S2/c1-16-5-6-19-11(9-16)8-15-21(17,18)12-4-2-3-10(7-12)13(14)20/h2-4,7,11,15H,5-6,8-9H2,1H3,(H2,14,20).
What are the key properties of 3-[(4-methylmorpholin-2-yl)methylsulfamoyl]benzenecarbothioamide?
3-[(4-methylmorpholin-2-yl)methylsulfamoyl]benzenecarbothioamide has a molecular weight of 329.45 g/mol, XLogP of -0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylmorpholin-2-yl)methylsulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 79083016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).