1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-phenylsulfanylethanamine

C24H24N2S2 — CID 168913340

IUPAC1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-phenylsulfanylethanamine
SMILESCCc1ccc2nc(C(Cc3cccc(C)c3)NSc3ccccc3)sc2c1
InChIInChI=1S/C24H24N2S2/c1-3-18-12-13-21-23(16-18)27-24(25-21)22(15-19-9-7-8-17(2)14-19)26-28-20-10-5-4-6-11-20/h4-14,16,22,26H,3,15H2,1-2H3
InChIKeyRIXXPTRNCLTXRU-UHFFFAOYSA-N
MW404.60 g/mol
LogP6.75
Rot. Bonds7

About 1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-phenylsulfanylethanamine

1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-phenylsulfanylethanamine (PubChem CID 168913340) has the molecular formula C24H24N2S2 and a molecular weight of 404.60 g/mol. Its IUPAC name is 1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-phenylsulfanylethanamine.

Molecular Properties

Compound Name1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-phenylsulfanylethanamine
PubChem CID168913340
Molecular FormulaC24H24N2S2
Molecular Weight404.60 g/mol
Exact Mass404.14
IUPAC Name1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-phenylsulfanylethanamine
SMILESCCc1ccc2nc(C(Cc3cccc(C)c3)NSc3ccccc3)sc2c1
InChIInChI=1S/C24H24N2S2/c1-3-18-12-13-21-23(16-18)27-24(25-21)22(15-19-9-7-8-17(2)14-19)26-28-20-10-5-4-6-11-20/h4-14,16,22,26H,3,15H2,1-2H3
InChIKeyRIXXPTRNCLTXRU-UHFFFAOYSA-N
XLogP6.75
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-phenylsulfanylethanamine?
The IUPAC name of 1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-phenylsulfanylethanamine (CID 168913340) is 1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-phenylsulfanylethanamine.
What is the SMILES notation for 1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-phenylsulfanylethanamine?
The canonical SMILES for 1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-phenylsulfanylethanamine is CCc1ccc2nc(C(Cc3cccc(C)c3)NSc3ccccc3)sc2c1.
What is the InChIKey of 1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-phenylsulfanylethanamine?
The InChIKey is RIXXPTRNCLTXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2S2/c1-3-18-12-13-21-23(16-18)27-24(25-21)22(15-19-9-7-8-17(2)14-19)26-28-20-10-5-4-6-11-20/h4-14,16,22,26H,3,15H2,1-2H3.
What are the key properties of 1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-phenylsulfanylethanamine?
1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-phenylsulfanylethanamine has a molecular weight of 404.60 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-phenylsulfanylethanamine is sourced from PubChem (CID 168913340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).