6-pentyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-amine

C12H22N2S — CID 91312424

IUPAC6-pentyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-amine
SMILESCCCCCC1CCC2=C(C1)SC(N)N2
InChIInChI=1S/C12H22N2S/c1-2-3-4-5-9-6-7-10-11(8-9)15-12(13)14-10/h9,12,14H,2-8,13H2,1H3
InChIKeyIWZBCBOACOKMAF-UHFFFAOYSA-N
MW226.39 g/mol
LogP3.16
Rot. Bonds4

About 6-pentyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-amine

6-pentyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-amine (PubChem CID 91312424) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 6-pentyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-pentyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-amine
PubChem CID91312424
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name6-pentyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-amine
SMILESCCCCCC1CCC2=C(C1)SC(N)N2
InChIInChI=1S/C12H22N2S/c1-2-3-4-5-9-6-7-10-11(8-9)15-12(13)14-10/h9,12,14H,2-8,13H2,1H3
InChIKeyIWZBCBOACOKMAF-UHFFFAOYSA-N
XLogP3.16
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 53.16
H-Bond Donors ≤ 52
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 6-pentyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-amine?
The IUPAC name of 6-pentyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-amine (CID 91312424) is 6-pentyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-pentyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-pentyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-amine is CCCCCC1CCC2=C(C1)SC(N)N2.
What is the InChIKey of 6-pentyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-amine?
The InChIKey is IWZBCBOACOKMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-2-3-4-5-9-6-7-10-11(8-9)15-12(13)14-10/h9,12,14H,2-8,13H2,1H3.
What are the key properties of 6-pentyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-amine?
6-pentyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-amine has a molecular weight of 226.39 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 91312424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).