[1-(1,3-benzothiazol-2-yl)ethylamino]-tert-butyl-oxidosulfanium

C13H18N2OS2 — CID 175060036

IUPAC[1-(1,3-benzothiazol-2-yl)ethylamino]-tert-butyl-oxidosulfanium
SMILESCC(N[S+]([O-])C(C)(C)C)c1nc2ccccc2s1
InChIInChI=1S/C13H18N2OS2/c1-9(15-18(16)13(2,3)4)12-14-10-7-5-6-8-11(10)17-12/h5-9,15H,1-4H3
InChIKeyNXQYGEWMOGOAFF-UHFFFAOYSA-N
MW282.43 g/mol
LogP3.41
Rot. Bonds3

About [1-(1,3-benzothiazol-2-yl)ethylamino]-tert-butyl-oxidosulfanium

[1-(1,3-benzothiazol-2-yl)ethylamino]-tert-butyl-oxidosulfanium (PubChem CID 175060036) has the molecular formula C13H18N2OS2 and a molecular weight of 282.43 g/mol. Its IUPAC name is [1-(1,3-benzothiazol-2-yl)ethylamino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[1-(1,3-benzothiazol-2-yl)ethylamino]-tert-butyl-oxidosulfanium
PubChem CID175060036
Molecular FormulaC13H18N2OS2
Molecular Weight282.43 g/mol
Exact Mass282.09
IUPAC Name[1-(1,3-benzothiazol-2-yl)ethylamino]-tert-butyl-oxidosulfanium
SMILESCC(N[S+]([O-])C(C)(C)C)c1nc2ccccc2s1
InChIInChI=1S/C13H18N2OS2/c1-9(15-18(16)13(2,3)4)12-14-10-7-5-6-8-11(10)17-12/h5-9,15H,1-4H3
InChIKeyNXQYGEWMOGOAFF-UHFFFAOYSA-N
XLogP3.41
TPSA47.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzothiazol-2-yl)-N-[(2-methylpropan-2-yl)oxy]ethanamine
CID 82720318
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 94044935
fluoromethane;bis(2-propan-2-yl-1,3-benzothiazole)
CID 167583467
N-[1-(1,3-benzothiazol-2-yl)ethyl]but-3-yn-2-amine
CID 114414954
1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylethyl)ethanamine
CID 60672734
(1R)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine
CID 81405707
(1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-thiophen-2-ylethanamine
CID 81398235
N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine
CID 43181009
N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfanylpropan-2-amine
CID 115721848
(1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine
CID 81405873
1-(1,3-benzothiazol-2-yl)-N-(2-cyclopentylethyl)ethanamine
CID 54932145
3-[1-(1,3-benzothiazol-2-yl)ethylamino]-2,2-difluoropropan-1-ol
CID 113463348

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzothiazol-2-yl)ethylamino]-tert-butyl-oxidosulfanium?
The IUPAC name of [1-(1,3-benzothiazol-2-yl)ethylamino]-tert-butyl-oxidosulfanium (CID 175060036) is [1-(1,3-benzothiazol-2-yl)ethylamino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [1-(1,3-benzothiazol-2-yl)ethylamino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [1-(1,3-benzothiazol-2-yl)ethylamino]-tert-butyl-oxidosulfanium is CC(N[S+]([O-])C(C)(C)C)c1nc2ccccc2s1.
What is the InChIKey of [1-(1,3-benzothiazol-2-yl)ethylamino]-tert-butyl-oxidosulfanium?
The InChIKey is NXQYGEWMOGOAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS2/c1-9(15-18(16)13(2,3)4)12-14-10-7-5-6-8-11(10)17-12/h5-9,15H,1-4H3.
What are the key properties of [1-(1,3-benzothiazol-2-yl)ethylamino]-tert-butyl-oxidosulfanium?
[1-(1,3-benzothiazol-2-yl)ethylamino]-tert-butyl-oxidosulfanium has a molecular weight of 282.43 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzothiazol-2-yl)ethylamino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 175060036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).