1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexan-1-amine

C13H22N2S — CID 61332281

IUPAC1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexan-1-amine
SMILESCCCCCC(N)c1nc2c(s1)CCCC2
InChIInChI=1S/C13H22N2S/c1-2-3-4-7-10(14)13-15-11-8-5-6-9-12(11)16-13/h10H,2-9,14H2,1H3
InChIKeyFJAGPGHZHIVNDC-UHFFFAOYSA-N
MW238.40 g/mol
LogP3.60
Rot. Bonds5

About 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexan-1-amine

1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexan-1-amine (PubChem CID 61332281) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexan-1-amine.

Molecular Properties

Compound Name1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexan-1-amine
PubChem CID61332281
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC Name1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexan-1-amine
SMILESCCCCCC(N)c1nc2c(s1)CCCC2
InChIInChI=1S/C13H22N2S/c1-2-3-4-7-10(14)13-15-11-8-5-6-9-12(11)16-13/h10H,2-9,14H2,1H3
InChIKeyFJAGPGHZHIVNDC-UHFFFAOYSA-N
XLogP3.60
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 53.60
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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Frequently Asked Questions

What is the IUPAC name of 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexan-1-amine?
The IUPAC name of 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexan-1-amine (CID 61332281) is 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexan-1-amine.
What is the SMILES notation for 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexan-1-amine?
The canonical SMILES for 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexan-1-amine is CCCCCC(N)c1nc2c(s1)CCCC2.
What is the InChIKey of 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexan-1-amine?
The InChIKey is FJAGPGHZHIVNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-2-3-4-7-10(14)13-15-11-8-5-6-9-12(11)16-13/h10H,2-9,14H2,1H3.
What are the key properties of 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexan-1-amine?
1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexan-1-amine has a molecular weight of 238.40 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hexan-1-amine is sourced from PubChem (CID 61332281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).