N-(3-phenylpropyl)-2,1-benzothiazol-3-amine

C16H16N2S — CID 62814643

IUPACN-(3-phenylpropyl)-2,1-benzothiazol-3-amine
SMILESc1ccc(CCCNc2snc3ccccc23)cc1
InChIInChI=1S/C16H16N2S/c1-2-7-13(8-3-1)9-6-12-17-16-14-10-4-5-11-15(14)18-19-16/h1-5,7-8,10-11,17H,6,9,12H2
InChIKeyOGAPXPVAGBARFM-UHFFFAOYSA-N
MW268.39 g/mol
LogP4.34
Rot. Bonds5

About N-(3-phenylpropyl)-2,1-benzothiazol-3-amine

N-(3-phenylpropyl)-2,1-benzothiazol-3-amine (PubChem CID 62814643) has the molecular formula C16H16N2S and a molecular weight of 268.39 g/mol. Its IUPAC name is N-(3-phenylpropyl)-2,1-benzothiazol-3-amine.

Molecular Properties

Compound NameN-(3-phenylpropyl)-2,1-benzothiazol-3-amine
PubChem CID62814643
Molecular FormulaC16H16N2S
Molecular Weight268.39 g/mol
Exact Mass268.10
IUPAC NameN-(3-phenylpropyl)-2,1-benzothiazol-3-amine
SMILESc1ccc(CCCNc2snc3ccccc23)cc1
InChIInChI=1S/C16H16N2S/c1-2-7-13(8-3-1)9-6-12-17-16-14-10-4-5-11-15(14)18-19-16/h1-5,7-8,10-11,17H,6,9,12H2
InChIKeyOGAPXPVAGBARFM-UHFFFAOYSA-N
XLogP4.34
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 54.34
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 N-(3-phenylpropyl)-2,1-benzothiazol-3-amine?
The IUPAC name of N-(3-phenylpropyl)-2,1-benzothiazol-3-amine (CID 62814643) is N-(3-phenylpropyl)-2,1-benzothiazol-3-amine.
What is the SMILES notation for N-(3-phenylpropyl)-2,1-benzothiazol-3-amine?
The canonical SMILES for N-(3-phenylpropyl)-2,1-benzothiazol-3-amine is c1ccc(CCCNc2snc3ccccc23)cc1.
What is the InChIKey of N-(3-phenylpropyl)-2,1-benzothiazol-3-amine?
The InChIKey is OGAPXPVAGBARFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S/c1-2-7-13(8-3-1)9-6-12-17-16-14-10-4-5-11-15(14)18-19-16/h1-5,7-8,10-11,17H,6,9,12H2.
What are the key properties of N-(3-phenylpropyl)-2,1-benzothiazol-3-amine?
N-(3-phenylpropyl)-2,1-benzothiazol-3-amine has a molecular weight of 268.39 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylpropyl)-2,1-benzothiazol-3-amine is sourced from PubChem (CID 62814643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).