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

C12H16N2O4S2 — CID 61023716

IUPAC2-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide
SMILESNC(=S)c1ccccc1S(=O)(=O)NCC1COCCO1
InChIInChI=1S/C12H16N2O4S2/c13-12(19)10-3-1-2-4-11(10)20(15,16)14-7-9-8-17-5-6-18-9/h1-4,9,14H,5-8H2,(H2,13,19)
InChIKeyVPRJFPKQXWGQBV-UHFFFAOYSA-N
MW316.40 g/mol
LogP0.01
Rot. Bonds5

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

2-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide (PubChem CID 61023716) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide
PubChem CID61023716
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Name2-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide
SMILESNC(=S)c1ccccc1S(=O)(=O)NCC1COCCO1
InChIInChI=1S/C12H16N2O4S2/c13-12(19)10-3-1-2-4-11(10)20(15,16)14-7-9-8-17-5-6-18-9/h1-4,9,14H,5-8H2,(H2,13,19)
InChIKeyVPRJFPKQXWGQBV-UHFFFAOYSA-N
XLogP0.01
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.01
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

N-(1,4-dioxan-2-ylmethyl)-2-(ethylaminomethyl)benzenesulfonamide
CID 106016670
4-chloro-3-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide
CID 80695523
N-(1,4-dioxan-2-ylmethyl)-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 61023978
2-(1,4-dioxan-2-ylmethylamino)pyridine-3-carbothioamide
CID 54908353
4-(1,4-dioxan-2-ylmethylsulfamoylmethyl)benzenecarbothioamide
CID 61023841
4-amino-2-chloro-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 54908030
4-amino-2-bromo-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 54908255
3-amino-N-(1,4-dioxan-2-ylmethyl)-2,4-difluorobenzenesulfonamide
CID 107343258
3-amino-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 54907983
5-amino-N-(1,4-dioxan-2-ylmethyl)-2,3-dimethylbenzenesulfonamide
CID 61024883
2-bromo-N-(1,4-dioxan-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide
CID 106016690
N-(1,4-dioxan-2-ylmethyl)-2-(methylaminomethyl)thiophene-3-sulfonamide
CID 106016685

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 2-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide (CID 61023716) is 2-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 2-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 2-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide is NC(=S)c1ccccc1S(=O)(=O)NCC1COCCO1.
What is the InChIKey of 2-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide?
The InChIKey is VPRJFPKQXWGQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c13-12(19)10-3-1-2-4-11(10)20(15,16)14-7-9-8-17-5-6-18-9/h1-4,9,14H,5-8H2,(H2,13,19).
What are the key properties of 2-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide?
2-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide has a molecular weight of 316.40 g/mol, XLogP of 0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 61023716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).