3-[dimethylsulfamoyl(methyl)amino]butanethioamide

C7H17N3O2S2 — CID 63223961

IUPAC3-[dimethylsulfamoyl(methyl)amino]butanethioamide
SMILESCC(CC(N)=S)N(C)S(=O)(=O)N(C)C
InChIInChI=1S/C7H17N3O2S2/c1-6(5-7(8)13)10(4)14(11,12)9(2)3/h6H,5H2,1-4H3,(H2,8,13)
InChIKeyNRLCHDJCSQMOKP-UHFFFAOYSA-N
MW239.37 g/mol
LogP-0.21
Rot. Bonds5

About 3-[dimethylsulfamoyl(methyl)amino]butanethioamide

3-[dimethylsulfamoyl(methyl)amino]butanethioamide (PubChem CID 63223961) has the molecular formula C7H17N3O2S2 and a molecular weight of 239.37 g/mol. Its IUPAC name is 3-[dimethylsulfamoyl(methyl)amino]butanethioamide.

Molecular Properties

Compound Name3-[dimethylsulfamoyl(methyl)amino]butanethioamide
PubChem CID63223961
Molecular FormulaC7H17N3O2S2
Molecular Weight239.37 g/mol
Exact Mass239.08
IUPAC Name3-[dimethylsulfamoyl(methyl)amino]butanethioamide
SMILESCC(CC(N)=S)N(C)S(=O)(=O)N(C)C
InChIInChI=1S/C7H17N3O2S2/c1-6(5-7(8)13)10(4)14(11,12)9(2)3/h6H,5H2,1-4H3,(H2,8,13)
InChIKeyNRLCHDJCSQMOKP-UHFFFAOYSA-N
XLogP-0.21
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.37
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[dimethylsulfamoyl(methyl)amino]butanethioamide?
The IUPAC name of 3-[dimethylsulfamoyl(methyl)amino]butanethioamide (CID 63223961) is 3-[dimethylsulfamoyl(methyl)amino]butanethioamide.
What is the SMILES notation for 3-[dimethylsulfamoyl(methyl)amino]butanethioamide?
The canonical SMILES for 3-[dimethylsulfamoyl(methyl)amino]butanethioamide is CC(CC(N)=S)N(C)S(=O)(=O)N(C)C.
What is the InChIKey of 3-[dimethylsulfamoyl(methyl)amino]butanethioamide?
The InChIKey is NRLCHDJCSQMOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N3O2S2/c1-6(5-7(8)13)10(4)14(11,12)9(2)3/h6H,5H2,1-4H3,(H2,8,13).
What are the key properties of 3-[dimethylsulfamoyl(methyl)amino]butanethioamide?
3-[dimethylsulfamoyl(methyl)amino]butanethioamide has a molecular weight of 239.37 g/mol, XLogP of -0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethylsulfamoyl(methyl)amino]butanethioamide is sourced from PubChem (CID 63223961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).