2,6-dimethyl-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide

C13H19N3O3S2 — CID 2957128

IUPAC2,6-dimethyl-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide
SMILESCC1CN(C(=S)Nc2ccc(S(N)(=O)=O)cc2)CC(C)O1
InChIInChI=1S/C13H19N3O3S2/c1-9-7-16(8-10(2)19-9)13(20)15-11-3-5-12(6-4-11)21(14,17)18/h3-6,9-10H,7-8H2,1-2H3,(H,15,20)(H2,14,17,18)
InChIKeyUMABMXLJKNQLBX-UHFFFAOYSA-N
MW329.45 g/mol
LogP1.14
Rot. Bonds2

About 2,6-dimethyl-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide

2,6-dimethyl-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide (PubChem CID 2957128) has the molecular formula C13H19N3O3S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 2,6-dimethyl-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide.

Molecular Properties

Compound Name2,6-dimethyl-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide
PubChem CID2957128
Molecular FormulaC13H19N3O3S2
Molecular Weight329.45 g/mol
Exact Mass329.09
IUPAC Name2,6-dimethyl-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide
SMILESCC1CN(C(=S)Nc2ccc(S(N)(=O)=O)cc2)CC(C)O1
InChIInChI=1S/C13H19N3O3S2/c1-9-7-16(8-10(2)19-9)13(20)15-11-3-5-12(6-4-11)21(14,17)18/h3-6,9-10H,7-8H2,1-2H3,(H,15,20)(H2,14,17,18)
InChIKeyUMABMXLJKNQLBX-UHFFFAOYSA-N
XLogP1.14
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 2144799
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CID 805196
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CID 1011535
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CID 2930103
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CID 3499709
CID 3499709
CID 4084703
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CID 6904123
CID 6904123
CID 2803140
CID 2803140
CID 88976
CID 88976
CID 2731113
CID 2731113
CID 4388857
CID 4388857
CID 943362
CID 943362

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide?
The IUPAC name of 2,6-dimethyl-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide (CID 2957128) is 2,6-dimethyl-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide.
What is the SMILES notation for 2,6-dimethyl-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide?
The canonical SMILES for 2,6-dimethyl-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide is CC1CN(C(=S)Nc2ccc(S(N)(=O)=O)cc2)CC(C)O1.
What is the InChIKey of 2,6-dimethyl-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide?
The InChIKey is UMABMXLJKNQLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S2/c1-9-7-16(8-10(2)19-9)13(20)15-11-3-5-12(6-4-11)21(14,17)18/h3-6,9-10H,7-8H2,1-2H3,(H,15,20)(H2,14,17,18).
What are the key properties of 2,6-dimethyl-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide?
2,6-dimethyl-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide has a molecular weight of 329.45 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide is sourced from PubChem (CID 2957128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).