2,2-dimethyl-N-(2-sulfamoyl-1,3-benzothiazol-5-yl)propanethioamide

C12H15N3O2S3 — CID 88725682

IUPAC2,2-dimethyl-N-(2-sulfamoyl-1,3-benzothiazol-5-yl)propanethioamide
SMILESCC(C)(C)C(=S)Nc1ccc2sc(S(N)(=O)=O)nc2c1
InChIInChI=1S/C12H15N3O2S3/c1-12(2,3)10(18)14-7-4-5-9-8(6-7)15-11(19-9)20(13,16)17/h4-6H,1-3H3,(H,14,18)(H2,13,16,17)
InChIKeyIKKYBNDZBBPBQO-UHFFFAOYSA-N
MW329.47 g/mol
LogP2.73
Rot. Bonds2

About 2,2-dimethyl-N-(2-sulfamoyl-1,3-benzothiazol-5-yl)propanethioamide

2,2-dimethyl-N-(2-sulfamoyl-1,3-benzothiazol-5-yl)propanethioamide (PubChem CID 88725682) has the molecular formula C12H15N3O2S3 and a molecular weight of 329.47 g/mol. Its IUPAC name is 2,2-dimethyl-N-(2-sulfamoyl-1,3-benzothiazol-5-yl)propanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(2-sulfamoyl-1,3-benzothiazol-5-yl)propanethioamide
PubChem CID88725682
Molecular FormulaC12H15N3O2S3
Molecular Weight329.47 g/mol
Exact Mass329.03
IUPAC Name2,2-dimethyl-N-(2-sulfamoyl-1,3-benzothiazol-5-yl)propanethioamide
SMILESCC(C)(C)C(=S)Nc1ccc2sc(S(N)(=O)=O)nc2c1
InChIInChI=1S/C12H15N3O2S3/c1-12(2,3)10(18)14-7-4-5-9-8(6-7)15-11(19-9)20(13,16)17/h4-6H,1-3H3,(H,14,18)(H2,13,16,17)
InChIKeyIKKYBNDZBBPBQO-UHFFFAOYSA-N
XLogP2.73
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 52.73
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

5-chloro-1,3-benzothiazole-2-sulfonamide
CID 71551260
5-fluoro-1,3-benzothiazole-2-sulfonamide
CID 178107830
tert-butyl N-methyl-N-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]carbamate
CID 10548997
N-(2-methyl-1,3-benzothiazol-5-yl)-5-sulfamoylfuran-2-carboxamide
CID 112525636
1-(2-sulfamoyl-1,3-benzothiazol-5-yl)cyclohexane-1-carboxylic acid
CID 70470525
(2-sulfamoyl-1,3-benzothiazol-5-yl) 4-methylbenzoate
CID 54155936
1-(3,4-dihydroxyphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)urea
CID 142259708
(2-sulfamoyl-1,3-benzothiazol-6-yl) acetate
CID 13236662
(2-sulfamoyl-1,3-benzothiazol-6-yl) 3-hydroxy-2,2-dimethylpropanoate
CID 54216091
(2-sulfamoyl-1,3-benzothiazol-5-yl) 2-phenylacetate
CID 54487226
methyl 5-[(4-tert-butylbenzoyl)amino]-1,3-benzothiazole-2-carboxylate
CID 11222409
5-[(2,2,2-trifluoroacetyl)amino]-1,3-benzothiazole-2-carboxylic acid
CID 167720057

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(2-sulfamoyl-1,3-benzothiazol-5-yl)propanethioamide?
The IUPAC name of 2,2-dimethyl-N-(2-sulfamoyl-1,3-benzothiazol-5-yl)propanethioamide (CID 88725682) is 2,2-dimethyl-N-(2-sulfamoyl-1,3-benzothiazol-5-yl)propanethioamide.
What is the SMILES notation for 2,2-dimethyl-N-(2-sulfamoyl-1,3-benzothiazol-5-yl)propanethioamide?
The canonical SMILES for 2,2-dimethyl-N-(2-sulfamoyl-1,3-benzothiazol-5-yl)propanethioamide is CC(C)(C)C(=S)Nc1ccc2sc(S(N)(=O)=O)nc2c1.
What is the InChIKey of 2,2-dimethyl-N-(2-sulfamoyl-1,3-benzothiazol-5-yl)propanethioamide?
The InChIKey is IKKYBNDZBBPBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S3/c1-12(2,3)10(18)14-7-4-5-9-8(6-7)15-11(19-9)20(13,16)17/h4-6H,1-3H3,(H,14,18)(H2,13,16,17).
What are the key properties of 2,2-dimethyl-N-(2-sulfamoyl-1,3-benzothiazol-5-yl)propanethioamide?
2,2-dimethyl-N-(2-sulfamoyl-1,3-benzothiazol-5-yl)propanethioamide has a molecular weight of 329.47 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(2-sulfamoyl-1,3-benzothiazol-5-yl)propanethioamide is sourced from PubChem (CID 88725682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).