N-(7-methyloctyl)-1,3-benzothiazol-2-amine

C16H24N2S — CID 103603190

IUPACN-(7-methyloctyl)-1,3-benzothiazol-2-amine
SMILESCC(C)CCCCCCNc1nc2ccccc2s1
InChIInChI=1S/C16H24N2S/c1-13(2)9-5-3-4-8-12-17-16-18-14-10-6-7-11-15(14)19-16/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3,(H,17,18)
InChIKeyUGFJZRNWRIIISP-UHFFFAOYSA-N
MW276.45 g/mol
LogP5.31
Rot. Bonds8

About N-(7-methyloctyl)-1,3-benzothiazol-2-amine

N-(7-methyloctyl)-1,3-benzothiazol-2-amine (PubChem CID 103603190) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is N-(7-methyloctyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(7-methyloctyl)-1,3-benzothiazol-2-amine
PubChem CID103603190
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC NameN-(7-methyloctyl)-1,3-benzothiazol-2-amine
SMILESCC(C)CCCCCCNc1nc2ccccc2s1
InChIInChI=1S/C16H24N2S/c1-13(2)9-5-3-4-8-12-17-16-18-14-10-6-7-11-15(14)19-16/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3,(H,17,18)
InChIKeyUGFJZRNWRIIISP-UHFFFAOYSA-N
XLogP5.31
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 ≤ 55.31
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

6-fluoro-N-(7-methyloctyl)-1,3-benzothiazol-2-amine
CID 107817006
N-(1,3-benzothiazol-2-ylmethyl)-7-methyloctan-1-amine
CID 103605002
N'-(1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 24710896
3-(1,3-benzothiazol-2-ylamino)propane-1-thiol
CID 101455251
N'-(1,3-benzothiazol-2-yl)-N-pyrimidin-2-ylpropane-1,3-diamine
CID 47370704
2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride
CID 44537905
2-N-(4-methylpentyl)-1,3-benzothiazole-2,6-diamine
CID 55175156
6-bromo-N-(4-methylpentyl)-1,3-benzothiazol-2-amine
CID 79527747
3-methyl-N-(7-methyloctyl)quinoxalin-2-amine
CID 107816078
N-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-amine
CID 60666991
N-(4-methylpentan-2-yl)-1,3-benzothiazol-2-amine
CID 43372307
N-(1,3-benzothiazol-2-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 47446323

Frequently Asked Questions

What is the IUPAC name of N-(7-methyloctyl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-(7-methyloctyl)-1,3-benzothiazol-2-amine (CID 103603190) is N-(7-methyloctyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(7-methyloctyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(7-methyloctyl)-1,3-benzothiazol-2-amine is CC(C)CCCCCCNc1nc2ccccc2s1.
What is the InChIKey of N-(7-methyloctyl)-1,3-benzothiazol-2-amine?
The InChIKey is UGFJZRNWRIIISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-13(2)9-5-3-4-8-12-17-16-18-14-10-6-7-11-15(14)19-16/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3,(H,17,18).
What are the key properties of N-(7-methyloctyl)-1,3-benzothiazol-2-amine?
N-(7-methyloctyl)-1,3-benzothiazol-2-amine has a molecular weight of 276.45 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-methyloctyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 103603190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).