2,2-dimethyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanethioamide

C13H16N2O3S2 — CID 65248646

IUPAC2,2-dimethyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanethioamide
SMILESCC(C)(CCN1C(=O)c2ccccc2S1(=O)=O)C(N)=S
InChIInChI=1S/C13H16N2O3S2/c1-13(2,12(14)19)7-8-15-11(16)9-5-3-4-6-10(9)20(15,17)18/h3-6H,7-8H2,1-2H3,(H2,14,19)
InChIKeySBONWLOGFSPUFZ-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.53
Rot. Bonds4

About 2,2-dimethyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanethioamide

2,2-dimethyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanethioamide (PubChem CID 65248646) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 2,2-dimethyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanethioamide
PubChem CID65248646
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC Name2,2-dimethyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanethioamide
SMILESCC(C)(CCN1C(=O)c2ccccc2S1(=O)=O)C(N)=S
InChIInChI=1S/C13H16N2O3S2/c1-13(2,12(14)19)7-8-15-11(16)9-5-3-4-6-10(9)20(15,17)18/h3-6H,7-8H2,1-2H3,(H2,14,19)
InChIKeySBONWLOGFSPUFZ-UHFFFAOYSA-N
XLogP1.53
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,3-dimethylbutanoate
CID 7950742
2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 54531950
tert-butyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 115597534
2-(3-aminobutyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 117030066
1,1-dioxo-2-(2-trimethylsilylethyl)-1,2-benzothiazol-3-one
CID 54112946
ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 691185
2-[2-(ethylamino)ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 60672790
4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoic acid
CID 6473224
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (3S)-3-phenylbutanoate
CID 7265821
2-(5-chloropentyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 43168516
2-(6-bromohexyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 10736333
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethanesulfonyl chloride
CID 131472183

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanethioamide?
The IUPAC name of 2,2-dimethyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanethioamide (CID 65248646) is 2,2-dimethyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanethioamide.
What is the SMILES notation for 2,2-dimethyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanethioamide?
The canonical SMILES for 2,2-dimethyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanethioamide is CC(C)(CCN1C(=O)c2ccccc2S1(=O)=O)C(N)=S.
What is the InChIKey of 2,2-dimethyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanethioamide?
The InChIKey is SBONWLOGFSPUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c1-13(2,12(14)19)7-8-15-11(16)9-5-3-4-6-10(9)20(15,17)18/h3-6H,7-8H2,1-2H3,(H2,14,19).
What are the key properties of 2,2-dimethyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanethioamide?
2,2-dimethyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanethioamide has a molecular weight of 312.42 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanethioamide is sourced from PubChem (CID 65248646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).