2-(2-ethylhexylsulfanyl)-1,3-benzothiazol-6-amine

C15H22N2S2 — CID 63464270

IUPAC2-(2-ethylhexylsulfanyl)-1,3-benzothiazol-6-amine
SMILESCCCCC(CC)CSc1nc2ccc(N)cc2s1
InChIInChI=1S/C15H22N2S2/c1-3-5-6-11(4-2)10-18-15-17-13-8-7-12(16)9-14(13)19-15/h7-9,11H,3-6,10,16H2,1-2H3
InChIKeyIKLIQLVYWSSACR-UHFFFAOYSA-N
MW294.49 g/mol
LogP5.19
Rot. Bonds7

About 2-(2-ethylhexylsulfanyl)-1,3-benzothiazol-6-amine

2-(2-ethylhexylsulfanyl)-1,3-benzothiazol-6-amine (PubChem CID 63464270) has the molecular formula C15H22N2S2 and a molecular weight of 294.49 g/mol. Its IUPAC name is 2-(2-ethylhexylsulfanyl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-(2-ethylhexylsulfanyl)-1,3-benzothiazol-6-amine
PubChem CID63464270
Molecular FormulaC15H22N2S2
Molecular Weight294.49 g/mol
Exact Mass294.12
IUPAC Name2-(2-ethylhexylsulfanyl)-1,3-benzothiazol-6-amine
SMILESCCCCC(CC)CSc1nc2ccc(N)cc2s1
InChIInChI=1S/C15H22N2S2/c1-3-5-6-11(4-2)10-18-15-17-13-8-7-12(16)9-14(13)19-15/h7-9,11H,3-6,10,16H2,1-2H3
InChIKeyIKLIQLVYWSSACR-UHFFFAOYSA-N
XLogP5.19
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.49
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexylsulfanyl)-1,3-benzothiazol-6-amine?
The IUPAC name of 2-(2-ethylhexylsulfanyl)-1,3-benzothiazol-6-amine (CID 63464270) is 2-(2-ethylhexylsulfanyl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-(2-ethylhexylsulfanyl)-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-(2-ethylhexylsulfanyl)-1,3-benzothiazol-6-amine is CCCCC(CC)CSc1nc2ccc(N)cc2s1.
What is the InChIKey of 2-(2-ethylhexylsulfanyl)-1,3-benzothiazol-6-amine?
The InChIKey is IKLIQLVYWSSACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S2/c1-3-5-6-11(4-2)10-18-15-17-13-8-7-12(16)9-14(13)19-15/h7-9,11H,3-6,10,16H2,1-2H3.
What are the key properties of 2-(2-ethylhexylsulfanyl)-1,3-benzothiazol-6-amine?
2-(2-ethylhexylsulfanyl)-1,3-benzothiazol-6-amine has a molecular weight of 294.49 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexylsulfanyl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 63464270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).