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

C13H14N2S — CID 106220140

IUPAC6-(1,3-benzothiazol-2-yl)hex-4-yn-1-amine
SMILESNCCCC#CCc1nc2ccccc2s1
InChIInChI=1S/C13H14N2S/c14-10-6-2-1-3-9-13-15-11-7-4-5-8-12(11)16-13/h4-5,7-8H,2,6,9-10,14H2
InChIKeyLHCDBUYVQSKLHV-UHFFFAOYSA-N
MW230.34 g/mol
LogP2.58
Rot. Bonds3

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

6-(1,3-benzothiazol-2-yl)hex-4-yn-1-amine (PubChem CID 106220140) has the molecular formula C13H14N2S and a molecular weight of 230.34 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-2-yl)hex-4-yn-1-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-2-yl)hex-4-yn-1-amine
PubChem CID106220140
Molecular FormulaC13H14N2S
Molecular Weight230.34 g/mol
Exact Mass230.09
IUPAC Name6-(1,3-benzothiazol-2-yl)hex-4-yn-1-amine
SMILESNCCCC#CCc1nc2ccccc2s1
InChIInChI=1S/C13H14N2S/c14-10-6-2-1-3-9-13-15-11-7-4-5-8-12(11)16-13/h4-5,7-8H,2,6,9-10,14H2
InChIKeyLHCDBUYVQSKLHV-UHFFFAOYSA-N
XLogP2.58
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-prop-2-ynyl-1,3-benzothiazole
CID 79818504
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylpropane-1,3-diamine
CID 81492934
5-(1,3-benzothiazol-2-yl)pentan-1-amine;ethenamine
CID 145133826
4-amino-N-(1,3-benzothiazol-2-ylmethyl)butanamide
CID 61248575
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
4-amino-2-(1,3-benzothiazol-2-ylmethyl)butanoic acid
CID 104680893
2-ethyl-1,3-benzothiazole
CID 123878265
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylethane-1,2-diamine
CID 62687569
lithium 2-propyl-1,3-benzothiazole
CID 134890790
(2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride
CID 155669952
N'-(1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 24710896
2-(4-iodobutyl)-1,3-benzothiazole
CID 148618103

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-2-yl)hex-4-yn-1-amine?
The IUPAC name of 6-(1,3-benzothiazol-2-yl)hex-4-yn-1-amine (CID 106220140) is 6-(1,3-benzothiazol-2-yl)hex-4-yn-1-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-2-yl)hex-4-yn-1-amine?
The canonical SMILES for 6-(1,3-benzothiazol-2-yl)hex-4-yn-1-amine is NCCCC#CCc1nc2ccccc2s1.
What is the InChIKey of 6-(1,3-benzothiazol-2-yl)hex-4-yn-1-amine?
The InChIKey is LHCDBUYVQSKLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S/c14-10-6-2-1-3-9-13-15-11-7-4-5-8-12(11)16-13/h4-5,7-8H,2,6,9-10,14H2.
What are the key properties of 6-(1,3-benzothiazol-2-yl)hex-4-yn-1-amine?
6-(1,3-benzothiazol-2-yl)hex-4-yn-1-amine has a molecular weight of 230.34 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-2-yl)hex-4-yn-1-amine is sourced from PubChem (CID 106220140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).