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

C16H16N2S — CID 112689727

IUPACN-(2-phenylpropyl)-2,1-benzothiazol-3-amine
SMILESCC(CNc1snc2ccccc12)c1ccccc1
InChIInChI=1S/C16H16N2S/c1-12(13-7-3-2-4-8-13)11-17-16-14-9-5-6-10-15(14)18-19-16/h2-10,12,17H,11H2,1H3
InChIKeyFFKYPOLIEYOVRN-UHFFFAOYSA-N
MW268.38 g/mol
LogP4.51
Rot. Bonds4

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

N-(2-phenylpropyl)-2,1-benzothiazol-3-amine (PubChem CID 112689727) has the molecular formula C16H16N2S and a molecular weight of 268.38 g/mol. Its IUPAC name is N-(2-phenylpropyl)-2,1-benzothiazol-3-amine.

Molecular Properties

Compound NameN-(2-phenylpropyl)-2,1-benzothiazol-3-amine
PubChem CID112689727
Molecular FormulaC16H16N2S
Molecular Weight268.38 g/mol
Exact Mass268.10
IUPAC NameN-(2-phenylpropyl)-2,1-benzothiazol-3-amine
SMILESCC(CNc1snc2ccccc12)c1ccccc1
InChIInChI=1S/C16H16N2S/c1-12(13-7-3-2-4-8-13)11-17-16-14-9-5-6-10-15(14)18-19-16/h2-10,12,17H,11H2,1H3
InChIKeyFFKYPOLIEYOVRN-UHFFFAOYSA-N
XLogP4.51
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylpropyl)-2,1-benzothiazol-3-amine?
The IUPAC name of N-(2-phenylpropyl)-2,1-benzothiazol-3-amine (CID 112689727) is N-(2-phenylpropyl)-2,1-benzothiazol-3-amine.
What is the SMILES notation for N-(2-phenylpropyl)-2,1-benzothiazol-3-amine?
The canonical SMILES for N-(2-phenylpropyl)-2,1-benzothiazol-3-amine is CC(CNc1snc2ccccc12)c1ccccc1.
What is the InChIKey of N-(2-phenylpropyl)-2,1-benzothiazol-3-amine?
The InChIKey is FFKYPOLIEYOVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S/c1-12(13-7-3-2-4-8-13)11-17-16-14-9-5-6-10-15(14)18-19-16/h2-10,12,17H,11H2,1H3.
What are the key properties of N-(2-phenylpropyl)-2,1-benzothiazol-3-amine?
N-(2-phenylpropyl)-2,1-benzothiazol-3-amine has a molecular weight of 268.38 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylpropyl)-2,1-benzothiazol-3-amine is sourced from PubChem (CID 112689727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).