N-(1,3-benzothiazol-2-ylsulfanyl)-N,2-dimethylhexan-2-amine

C15H22N2S2 — CID 87210910

IUPACN-(1,3-benzothiazol-2-ylsulfanyl)-N,2-dimethylhexan-2-amine
SMILESCCCCC(C)(C)N(C)Sc1nc2ccccc2s1
InChIInChI=1S/C15H22N2S2/c1-5-6-11-15(2,3)17(4)19-14-16-12-9-7-8-10-13(12)18-14/h7-10H,5-6,11H2,1-4H3
InChIKeyQUXYNEDLPUWXAI-UHFFFAOYSA-N
MW294.49 g/mol
LogP5.20
Rot. Bonds6

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

N-(1,3-benzothiazol-2-ylsulfanyl)-N,2-dimethylhexan-2-amine (PubChem CID 87210910) has the molecular formula C15H22N2S2 and a molecular weight of 294.49 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylsulfanyl)-N,2-dimethylhexan-2-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylsulfanyl)-N,2-dimethylhexan-2-amine
PubChem CID87210910
Molecular FormulaC15H22N2S2
Molecular Weight294.49 g/mol
Exact Mass294.12
IUPAC NameN-(1,3-benzothiazol-2-ylsulfanyl)-N,2-dimethylhexan-2-amine
SMILESCCCCC(C)(C)N(C)Sc1nc2ccccc2s1
InChIInChI=1S/C15H22N2S2/c1-5-6-11-15(2,3)17(4)19-14-16-12-9-7-8-10-13(12)18-14/h7-10H,5-6,11H2,1-4H3
InChIKeyQUXYNEDLPUWXAI-UHFFFAOYSA-N
XLogP5.20
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.49
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylheptan-2-amine
CID 21196957
2-[(3S)-3-methylhept-1-en-3-yl]-1,3-benzothiazole
CID 122202776
N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine;2-methylpropan-2-amine
CID 88838043
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol
CID 100985330
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid
CID 174976194
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
N-[2-(1,3-benzothiazol-2-ylsulfanyl)propyl]pentan-1-amine
CID 62578544
1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol
CID 66667655
1-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpentan-2-ol
CID 64812798
N-(1,3-benzothiazol-2-ylsulfanyl)butan-2-amine
CID 21196958
2-ethylsulfanyl-1,3-benzothiazole;2-hexoxy-1,3-benzothiazole
CID 159562936
S-(1,3-benzothiazol-2-yl) N-octadecylcarbamothioate
CID 71368626

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylsulfanyl)-N,2-dimethylhexan-2-amine?
The IUPAC name of N-(1,3-benzothiazol-2-ylsulfanyl)-N,2-dimethylhexan-2-amine (CID 87210910) is N-(1,3-benzothiazol-2-ylsulfanyl)-N,2-dimethylhexan-2-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylsulfanyl)-N,2-dimethylhexan-2-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylsulfanyl)-N,2-dimethylhexan-2-amine is CCCCC(C)(C)N(C)Sc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylsulfanyl)-N,2-dimethylhexan-2-amine?
The InChIKey is QUXYNEDLPUWXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S2/c1-5-6-11-15(2,3)17(4)19-14-16-12-9-7-8-10-13(12)18-14/h7-10H,5-6,11H2,1-4H3.
What are the key properties of N-(1,3-benzothiazol-2-ylsulfanyl)-N,2-dimethylhexan-2-amine?
N-(1,3-benzothiazol-2-ylsulfanyl)-N,2-dimethylhexan-2-amine has a molecular weight of 294.49 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylsulfanyl)-N,2-dimethylhexan-2-amine is sourced from PubChem (CID 87210910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).