2-(3-methylsulfonylthiomorpholin-4-yl)-1,3-benzothiazol-6-amine

C12H15N3O2S3 — CID 66382584

IUPAC2-(3-methylsulfonylthiomorpholin-4-yl)-1,3-benzothiazol-6-amine
SMILESCS(=O)(=O)C1CSCCN1c1nc2ccc(N)cc2s1
InChIInChI=1S/C12H15N3O2S3/c1-20(16,17)11-7-18-5-4-15(11)12-14-9-3-2-8(13)6-10(9)19-12/h2-3,6,11H,4-5,7,13H2,1H3
InChIKeyLXRLWTGOWSOBEN-UHFFFAOYSA-N
MW329.47 g/mol
LogP1.80
Rot. Bonds2

About 2-(3-methylsulfonylthiomorpholin-4-yl)-1,3-benzothiazol-6-amine

2-(3-methylsulfonylthiomorpholin-4-yl)-1,3-benzothiazol-6-amine (PubChem CID 66382584) has the molecular formula C12H15N3O2S3 and a molecular weight of 329.47 g/mol. Its IUPAC name is 2-(3-methylsulfonylthiomorpholin-4-yl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-(3-methylsulfonylthiomorpholin-4-yl)-1,3-benzothiazol-6-amine
PubChem CID66382584
Molecular FormulaC12H15N3O2S3
Molecular Weight329.47 g/mol
Exact Mass329.03
IUPAC Name2-(3-methylsulfonylthiomorpholin-4-yl)-1,3-benzothiazol-6-amine
SMILESCS(=O)(=O)C1CSCCN1c1nc2ccc(N)cc2s1
InChIInChI=1S/C12H15N3O2S3/c1-20(16,17)11-7-18-5-4-15(11)12-14-9-3-2-8(13)6-10(9)19-12/h2-3,6,11H,4-5,7,13H2,1H3
InChIKeyLXRLWTGOWSOBEN-UHFFFAOYSA-N
XLogP1.80
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methylsulfonylthiomorpholin-4-yl)quinazolin-6-amine
CID 66382775
4-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid
CID 66382315
6-[(3-methylsulfonylthiomorpholin-4-yl)methyl]-1,3-benzothiazol-2-amine
CID 66384420
5-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile
CID 66382393
6-(3-methylsulfonylthiomorpholin-4-yl)pyrazin-2-amine
CID 80648375
4-(6-bromo-2-pyridinyl)-3-methylsulfonylthiomorpholine
CID 66383475
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-benzothiazol-6-amine
CID 82747618
5-methylsulfonyl-2-(3-methylsulfonylthiomorpholin-4-yl)aniline
CID 66383352
6-(3-methylsulfonylthiomorpholin-4-yl)-5-nitropyridin-2-amine
CID 80850394
4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)aniline
CID 113315817
4-(6-amino-1,3-benzothiazol-2-yl)-3-ethylpiperazin-2-one
CID 63600268
2-(2-ethylazepan-1-yl)-1,3-benzothiazol-6-amine
CID 104688859

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfonylthiomorpholin-4-yl)-1,3-benzothiazol-6-amine?
The IUPAC name of 2-(3-methylsulfonylthiomorpholin-4-yl)-1,3-benzothiazol-6-amine (CID 66382584) is 2-(3-methylsulfonylthiomorpholin-4-yl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-(3-methylsulfonylthiomorpholin-4-yl)-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-(3-methylsulfonylthiomorpholin-4-yl)-1,3-benzothiazol-6-amine is CS(=O)(=O)C1CSCCN1c1nc2ccc(N)cc2s1.
What is the InChIKey of 2-(3-methylsulfonylthiomorpholin-4-yl)-1,3-benzothiazol-6-amine?
The InChIKey is LXRLWTGOWSOBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S3/c1-20(16,17)11-7-18-5-4-15(11)12-14-9-3-2-8(13)6-10(9)19-12/h2-3,6,11H,4-5,7,13H2,1H3.
What are the key properties of 2-(3-methylsulfonylthiomorpholin-4-yl)-1,3-benzothiazol-6-amine?
2-(3-methylsulfonylthiomorpholin-4-yl)-1,3-benzothiazol-6-amine has a molecular weight of 329.47 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonylthiomorpholin-4-yl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 66382584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).