4-(1,4-dioxan-2-ylmethylsulfamoylmethyl)benzenecarbothioamide

C13H18N2O4S2 — CID 61023841

IUPAC4-(1,4-dioxan-2-ylmethylsulfamoylmethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(CS(=O)(=O)NCC2COCCO2)cc1
InChIInChI=1S/C13H18N2O4S2/c14-13(20)11-3-1-10(2-4-11)9-21(16,17)15-7-12-8-18-5-6-19-12/h1-4,12,15H,5-9H2,(H2,14,20)
InChIKeyYGLXTDGMESLFPJ-UHFFFAOYSA-N
MW330.43 g/mol
LogP0.16
Rot. Bonds6

About 4-(1,4-dioxan-2-ylmethylsulfamoylmethyl)benzenecarbothioamide

4-(1,4-dioxan-2-ylmethylsulfamoylmethyl)benzenecarbothioamide (PubChem CID 61023841) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 4-(1,4-dioxan-2-ylmethylsulfamoylmethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(1,4-dioxan-2-ylmethylsulfamoylmethyl)benzenecarbothioamide
PubChem CID61023841
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Name4-(1,4-dioxan-2-ylmethylsulfamoylmethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(CS(=O)(=O)NCC2COCCO2)cc1
InChIInChI=1S/C13H18N2O4S2/c14-13(20)11-3-1-10(2-4-11)9-21(16,17)15-7-12-8-18-5-6-19-12/h1-4,12,15H,5-9H2,(H2,14,20)
InChIKeyYGLXTDGMESLFPJ-UHFFFAOYSA-N
XLogP0.16
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 50.16
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

1-[4-(aminomethyl)phenyl]-N-(1,4-dioxan-2-ylmethyl)methanesulfonamide
CID 61023167
4-carbamothioyl-N-(1,4-dioxan-2-ylmethyl)benzamide
CID 54908262
4-chloro-3-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide
CID 80695523
2-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide
CID 61023716
N-(1,4-dioxan-2-ylmethyl)ethanesulfonamide
CID 61063379
5-(1,4-dioxan-2-ylmethylsulfamoyl)furan-2-carboxylic acid
CID 54907359
1-(4-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]methanesulfonamide
CID 27210861
1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]methanesulfonamide
CID 30842118
4-(aminomethyl)-N-(1,4-dioxan-2-ylmethyl)benzamide;hydrochloride
CID 119295756
2-(1,4-dioxan-2-ylmethylamino)pyridine-4-carbothioamide
CID 54908352
4-(2-methylsulfonylethylsulfamoylmethyl)benzenecarbothioamide
CID 60926699
3-amino-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 54907983

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxan-2-ylmethylsulfamoylmethyl)benzenecarbothioamide?
The IUPAC name of 4-(1,4-dioxan-2-ylmethylsulfamoylmethyl)benzenecarbothioamide (CID 61023841) is 4-(1,4-dioxan-2-ylmethylsulfamoylmethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(1,4-dioxan-2-ylmethylsulfamoylmethyl)benzenecarbothioamide?
The canonical SMILES for 4-(1,4-dioxan-2-ylmethylsulfamoylmethyl)benzenecarbothioamide is NC(=S)c1ccc(CS(=O)(=O)NCC2COCCO2)cc1.
What is the InChIKey of 4-(1,4-dioxan-2-ylmethylsulfamoylmethyl)benzenecarbothioamide?
The InChIKey is YGLXTDGMESLFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c14-13(20)11-3-1-10(2-4-11)9-21(16,17)15-7-12-8-18-5-6-19-12/h1-4,12,15H,5-9H2,(H2,14,20).
What are the key properties of 4-(1,4-dioxan-2-ylmethylsulfamoylmethyl)benzenecarbothioamide?
4-(1,4-dioxan-2-ylmethylsulfamoylmethyl)benzenecarbothioamide has a molecular weight of 330.43 g/mol, XLogP of 0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxan-2-ylmethylsulfamoylmethyl)benzenecarbothioamide is sourced from PubChem (CID 61023841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).