N-(1-chloro-3-phenylpropan-2-yl)-1,3-benzothiazol-2-amine

C16H15ClN2S — CID 65029170

IUPACN-(1-chloro-3-phenylpropan-2-yl)-1,3-benzothiazol-2-amine
SMILESClCC(Cc1ccccc1)Nc1nc2ccccc2s1
InChIInChI=1S/C16H15ClN2S/c17-11-13(10-12-6-2-1-3-7-12)18-16-19-14-8-4-5-9-15(14)20-16/h1-9,13H,10-11H2,(H,18,19)
InChIKeyHEJGIGLXBMZUSJ-UHFFFAOYSA-N
MW302.83 g/mol
LogP4.56
Rot. Bonds5

About N-(1-chloro-3-phenylpropan-2-yl)-1,3-benzothiazol-2-amine

N-(1-chloro-3-phenylpropan-2-yl)-1,3-benzothiazol-2-amine (PubChem CID 65029170) has the molecular formula C16H15ClN2S and a molecular weight of 302.83 g/mol. Its IUPAC name is N-(1-chloro-3-phenylpropan-2-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(1-chloro-3-phenylpropan-2-yl)-1,3-benzothiazol-2-amine
PubChem CID65029170
Molecular FormulaC16H15ClN2S
Molecular Weight302.83 g/mol
Exact Mass302.06
IUPAC NameN-(1-chloro-3-phenylpropan-2-yl)-1,3-benzothiazol-2-amine
SMILESClCC(Cc1ccccc1)Nc1nc2ccccc2s1
InChIInChI=1S/C16H15ClN2S/c17-11-13(10-12-6-2-1-3-7-12)18-16-19-14-8-4-5-9-15(14)20-16/h1-9,13H,10-11H2,(H,18,19)
InChIKeyHEJGIGLXBMZUSJ-UHFFFAOYSA-N
XLogP4.56
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-ylamino)-1-phenylbutan-2-ol
CID 133400238
(2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoic acid;hydrochloride
CID 86747677
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
N-(1-chloro-3-phenylpropan-2-yl)-4-ethyl-1,3-thiazol-2-amine
CID 65029172
N-[(1S)-1-phenylethyl]-1,3-benzothiazol-2-amine
CID 28533165
N-(1-chloro-3-phenylpropan-2-yl)-1H-benzimidazol-2-amine
CID 65028861
N-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropanamide
CID 57299473
(1R)-1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethanol
CID 779271
N-butan-2-yl-1,3-benzothiazol-2-amine
CID 591708
1-(1,3-benzothiazol-2-yl)-3-[(2S)-1-diphenylphosphanyl-3-phenylpropan-2-yl]urea
CID 138970988
N-(4-methylpentan-2-yl)-1,3-benzothiazol-2-amine
CID 43372307
N-[[3-(chloromethyl)phenyl]methyl]-1,3-benzothiazol-2-amine
CID 65028278

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-phenylpropan-2-yl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-(1-chloro-3-phenylpropan-2-yl)-1,3-benzothiazol-2-amine (CID 65029170) is N-(1-chloro-3-phenylpropan-2-yl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(1-chloro-3-phenylpropan-2-yl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(1-chloro-3-phenylpropan-2-yl)-1,3-benzothiazol-2-amine is ClCC(Cc1ccccc1)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1-chloro-3-phenylpropan-2-yl)-1,3-benzothiazol-2-amine?
The InChIKey is HEJGIGLXBMZUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2S/c17-11-13(10-12-6-2-1-3-7-12)18-16-19-14-8-4-5-9-15(14)20-16/h1-9,13H,10-11H2,(H,18,19).
What are the key properties of N-(1-chloro-3-phenylpropan-2-yl)-1,3-benzothiazol-2-amine?
N-(1-chloro-3-phenylpropan-2-yl)-1,3-benzothiazol-2-amine has a molecular weight of 302.83 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-phenylpropan-2-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 65029170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).