N-hex-1-yn-3-yl-2,1-benzothiazol-3-amine

C13H14N2S — CID 106231779

IUPACN-hex-1-yn-3-yl-2,1-benzothiazol-3-amine
SMILESC#CC(CCC)Nc1snc2ccccc12
InChIInChI=1S/C13H14N2S/c1-3-7-10(4-2)14-13-11-8-5-6-9-12(11)15-16-13/h2,5-6,8-10,14H,3,7H2,1H3
InChIKeyGFJLOLJBICVFNT-UHFFFAOYSA-N
MW230.34 g/mol
LogP3.51
Rot. Bonds4

About N-hex-1-yn-3-yl-2,1-benzothiazol-3-amine

N-hex-1-yn-3-yl-2,1-benzothiazol-3-amine (PubChem CID 106231779) has the molecular formula C13H14N2S and a molecular weight of 230.34 g/mol. Its IUPAC name is N-hex-1-yn-3-yl-2,1-benzothiazol-3-amine.

Molecular Properties

Compound NameN-hex-1-yn-3-yl-2,1-benzothiazol-3-amine
PubChem CID106231779
Molecular FormulaC13H14N2S
Molecular Weight230.34 g/mol
Exact Mass230.09
IUPAC NameN-hex-1-yn-3-yl-2,1-benzothiazol-3-amine
SMILESC#CC(CCC)Nc1snc2ccccc12
InChIInChI=1S/C13H14N2S/c1-3-7-10(4-2)14-13-11-8-5-6-9-12(11)15-16-13/h2,5-6,8-10,14H,3,7H2,1H3
InChIKeyGFJLOLJBICVFNT-UHFFFAOYSA-N
XLogP3.51
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,1-benzothiazol-3-ylamino)pentan-2-ol
CID 115622893
ethyl 2-(2,1-benzothiazol-3-ylamino)propanoate
CID 66355714
3-N-(2,1-benzothiazol-3-yl)-4-methylpentane-1,3-diamine
CID 106357564
N-(1-ethoxypropan-2-yl)-2,1-benzothiazol-3-amine
CID 66353606
2-N-(2,1-benzothiazol-3-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 66355507
N-(1-methoxy-3-methylbutan-2-yl)-2,1-benzothiazol-3-amine
CID 66329031
N-(dicyclopropylmethyl)-2,1-benzothiazol-3-amine
CID 66355508
1-(hex-1-yn-3-ylamino)isoquinoline-4-carboxylic acid
CID 106231022
N-(1,3-benzothiazol-2-ylmethyl)hex-1-yn-3-amine
CID 106230034
N-(3,3-dimethylbutyl)-2,1-benzothiazol-3-amine
CID 115613150
N-(3-propoxypropyl)-2,1-benzothiazol-3-amine
CID 82943856
N-(2-methoxypropyl)-2,1-benzothiazol-3-amine
CID 102699127

Frequently Asked Questions

What is the IUPAC name of N-hex-1-yn-3-yl-2,1-benzothiazol-3-amine?
The IUPAC name of N-hex-1-yn-3-yl-2,1-benzothiazol-3-amine (CID 106231779) is N-hex-1-yn-3-yl-2,1-benzothiazol-3-amine.
What is the SMILES notation for N-hex-1-yn-3-yl-2,1-benzothiazol-3-amine?
The canonical SMILES for N-hex-1-yn-3-yl-2,1-benzothiazol-3-amine is C#CC(CCC)Nc1snc2ccccc12.
What is the InChIKey of N-hex-1-yn-3-yl-2,1-benzothiazol-3-amine?
The InChIKey is GFJLOLJBICVFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S/c1-3-7-10(4-2)14-13-11-8-5-6-9-12(11)15-16-13/h2,5-6,8-10,14H,3,7H2,1H3.
What are the key properties of N-hex-1-yn-3-yl-2,1-benzothiazol-3-amine?
N-hex-1-yn-3-yl-2,1-benzothiazol-3-amine has a molecular weight of 230.34 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-1-yn-3-yl-2,1-benzothiazol-3-amine is sourced from PubChem (CID 106231779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).