2-methyl-N-octyl-1,3-benzothiazol-6-amine

C16H24N2S — CID 43682586

IUPAC2-methyl-N-octyl-1,3-benzothiazol-6-amine
SMILESCCCCCCCCNc1ccc2nc(C)sc2c1
InChIInChI=1S/C16H24N2S/c1-3-4-5-6-7-8-11-17-14-9-10-15-16(12-14)19-13(2)18-15/h9-10,12,17H,3-8,11H2,1-2H3
InChIKeyXNVTXNZGENHNLH-UHFFFAOYSA-N
MW276.45 g/mol
LogP5.38
Rot. Bonds8

About 2-methyl-N-octyl-1,3-benzothiazol-6-amine

2-methyl-N-octyl-1,3-benzothiazol-6-amine (PubChem CID 43682586) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 2-methyl-N-octyl-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-methyl-N-octyl-1,3-benzothiazol-6-amine
PubChem CID43682586
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name2-methyl-N-octyl-1,3-benzothiazol-6-amine
SMILESCCCCCCCCNc1ccc2nc(C)sc2c1
InChIInChI=1S/C16H24N2S/c1-3-4-5-6-7-8-11-17-14-9-10-15-16(12-14)19-13(2)18-15/h9-10,12,17H,3-8,11H2,1-2H3
InChIKeyXNVTXNZGENHNLH-UHFFFAOYSA-N
XLogP5.38
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.45
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanyl-N-pentyl-1,3-benzothiazol-6-amine
CID 43228519
2-methyl-N-propyl-1,3-benzothiazol-5-amine
CID 82672114
3-chloro-N-dodecyl-4-methylaniline
CID 63487569
6-methyl-N-pentyl-1,3-benzothiazol-2-amine
CID 79142327
N-(ethyldiazenyl)-2-methyl-1,3-benzothiazol-6-amine
CID 19154623
N-[(3,4-difluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 43231098
N-heptyl-3,4-dimethylaniline
CID 43129292
6-bromo-N-octyl-1,3-benzothiazol-2-amine
CID 115569155
N-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 114841659
N-[(2,4-difluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 43682594
8-methyl-N-octyl-[1]benzothiolo[3,2-b][1]benzothiol-3-amine
CID 126613725
N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 43230996

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-octyl-1,3-benzothiazol-6-amine?
The IUPAC name of 2-methyl-N-octyl-1,3-benzothiazol-6-amine (CID 43682586) is 2-methyl-N-octyl-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-methyl-N-octyl-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-methyl-N-octyl-1,3-benzothiazol-6-amine is CCCCCCCCNc1ccc2nc(C)sc2c1.
What is the InChIKey of 2-methyl-N-octyl-1,3-benzothiazol-6-amine?
The InChIKey is XNVTXNZGENHNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-3-4-5-6-7-8-11-17-14-9-10-15-16(12-14)19-13(2)18-15/h9-10,12,17H,3-8,11H2,1-2H3.
What are the key properties of 2-methyl-N-octyl-1,3-benzothiazol-6-amine?
2-methyl-N-octyl-1,3-benzothiazol-6-amine has a molecular weight of 276.45 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-octyl-1,3-benzothiazol-6-amine is sourced from PubChem (CID 43682586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).