(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine

C11H14N2S2 — CID 59439351

IUPAC(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine
SMILESCN[C@H](C)CSc1nc2ccccc2s1
InChIInChI=1S/C11H14N2S2/c1-8(12-2)7-14-11-13-9-5-3-4-6-10(9)15-11/h3-6,8,12H,7H2,1-2H3/t8-/m1/s1
InChIKeyQHWZPYSTCVSNQU-MRVPVSSYSA-N
MW238.38 g/mol
LogP3.00
Rot. Bonds4

About (2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine

(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine (PubChem CID 59439351) has the molecular formula C11H14N2S2 and a molecular weight of 238.38 g/mol. Its IUPAC name is (2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine.

Molecular Properties

Compound Name(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine
PubChem CID59439351
Molecular FormulaC11H14N2S2
Molecular Weight238.38 g/mol
Exact Mass238.06
IUPAC Name(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine
SMILESCN[C@H](C)CSc1nc2ccccc2s1
InChIInChI=1S/C11H14N2S2/c1-8(12-2)7-14-11-13-9-5-3-4-6-10(9)15-11/h3-6,8,12H,7H2,1-2H3/t8-/m1/s1
InChIKeyQHWZPYSTCVSNQU-MRVPVSSYSA-N
XLogP3.00
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzothiazol-2-ylsulfanyl)-3-methoxy-N-methylpropan-2-amine
CID 107511245
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol
CID 66009891
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylbutan-2-amine
CID 64613650
1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120864881
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
CID 70410872
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 40617475
N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine
CID 53211541
2-[(2S)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]sulfanyl-1,3-benzothiazole
CID 101004249
N-[(2S)-1-aminopropan-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride
CID 120506197
2-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 62578110
N-(1,3-benzothiazol-2-ylsulfanyl)butan-2-amine
CID 21196958
1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-N-methylethanamine
CID 43286117

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine?
The IUPAC name of (2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine (CID 59439351) is (2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine.
What is the SMILES notation for (2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine?
The canonical SMILES for (2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine is CN[C@H](C)CSc1nc2ccccc2s1.
What is the InChIKey of (2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine?
The InChIKey is QHWZPYSTCVSNQU-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H14N2S2/c1-8(12-2)7-14-11-13-9-5-3-4-6-10(9)15-11/h3-6,8,12H,7H2,1-2H3/t8-/m1/s1.
What are the key properties of (2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine?
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine has a molecular weight of 238.38 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine is sourced from PubChem (CID 59439351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).