3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,N,2,2-tetramethylbutan-1-amine

C15H23N3O2S — CID 137271886

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,N,2,2-tetramethylbutan-1-amine
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(C)(C)CN(C)C
InChIInChI=1S/C15H23N3O2S/c1-11(15(2,3)10-18(4)5)16-14-12-8-6-7-9-13(12)21(19,20)17-14/h6-9,11H,10H2,1-5H3,(H,16,17)
InChIKeyULQWCLYAUIKOSZ-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.70
Rot. Bonds4

About 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,N,2,2-tetramethylbutan-1-amine

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,N,2,2-tetramethylbutan-1-amine (PubChem CID 137271886) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,N,2,2-tetramethylbutan-1-amine.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,N,2,2-tetramethylbutan-1-amine
PubChem CID137271886
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,N,2,2-tetramethylbutan-1-amine
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(C)(C)CN(C)C
InChIInChI=1S/C15H23N3O2S/c1-11(15(2,3)10-18(4)5)16-14-12-8-6-7-9-13(12)21(19,20)17-14/h6-9,11H,10H2,1-5H3,(H,16,17)
InChIKeyULQWCLYAUIKOSZ-UHFFFAOYSA-N
XLogP1.70
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1,1-dioxo-N-pentan-2-yl-1,2-benzothiazol-3-imine
CID 135907448
1,1-dioxo-N-(1-phenylethyl)-1,2-benzothiazol-3-imine
CID 135440745
N-(4-bromopentan-2-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136755489
3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-methylamino]-2-methylpropanoic acid
CID 136995324
N-(1-chloro-4-methylpentan-3-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136993455
N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135783882
1,1-dioxo-N-(1-thiophen-2-ylethyl)-1,2-benzothiazol-3-imine
CID 135665519
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butan-1-ol
CID 137262068
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoic acid
CID 135794825
1,1-dioxo-N-[(1R)-1-(4-phenylphenyl)ethyl]-1,2-benzothiazol-3-imine
CID 135925710
1,1-dioxo-N-(1-pyridin-4-ylethyl)-1,2-benzothiazol-3-imine
CID 135893857
2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl-propan-2-ylamino]acetic acid
CID 136990438

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,N,2,2-tetramethylbutan-1-amine?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,N,2,2-tetramethylbutan-1-amine (CID 137271886) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,N,2,2-tetramethylbutan-1-amine.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,N,2,2-tetramethylbutan-1-amine?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,N,2,2-tetramethylbutan-1-amine is CC(/N=C1\NS(=O)(=O)c2ccccc21)C(C)(C)CN(C)C.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,N,2,2-tetramethylbutan-1-amine?
The InChIKey is ULQWCLYAUIKOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-11(15(2,3)10-18(4)5)16-14-12-8-6-7-9-13(12)21(19,20)17-14/h6-9,11H,10H2,1-5H3,(H,16,17).
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,N,2,2-tetramethylbutan-1-amine?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,N,2,2-tetramethylbutan-1-amine has a molecular weight of 309.44 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,N,2,2-tetramethylbutan-1-amine is sourced from PubChem (CID 137271886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).