[1-[2-(1,3-benzothiazol-2-yl)phenyl]cyclopropyl]methanamine

C17H16N2S — CID 117450469

IUPAC[1-[2-(1,3-benzothiazol-2-yl)phenyl]cyclopropyl]methanamine
SMILESNCC1(c2ccccc2-c2nc3ccccc3s2)CC1
InChIInChI=1S/C17H16N2S/c18-11-17(9-10-17)13-6-2-1-5-12(13)16-19-14-7-3-4-8-15(14)20-16/h1-8H,9-11,18H2
InChIKeyLGAKGUPIPYUOFN-UHFFFAOYSA-N
MW280.40 g/mol
LogP3.95
Rot. Bonds3

About [1-[2-(1,3-benzothiazol-2-yl)phenyl]cyclopropyl]methanamine

[1-[2-(1,3-benzothiazol-2-yl)phenyl]cyclopropyl]methanamine (PubChem CID 117450469) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is [1-[2-(1,3-benzothiazol-2-yl)phenyl]cyclopropyl]methanamine.

Molecular Properties

Compound Name[1-[2-(1,3-benzothiazol-2-yl)phenyl]cyclopropyl]methanamine
PubChem CID117450469
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name[1-[2-(1,3-benzothiazol-2-yl)phenyl]cyclopropyl]methanamine
SMILESNCC1(c2ccccc2-c2nc3ccccc3s2)CC1
InChIInChI=1S/C17H16N2S/c18-11-17(9-10-17)13-6-2-1-5-12(13)16-19-14-7-3-4-8-15(14)20-16/h1-8H,9-11,18H2
InChIKeyLGAKGUPIPYUOFN-UHFFFAOYSA-N
XLogP3.95
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(1,3-benzothiazol-2-yl)phenyl]cyclopropyl]methanamine?
The IUPAC name of [1-[2-(1,3-benzothiazol-2-yl)phenyl]cyclopropyl]methanamine (CID 117450469) is [1-[2-(1,3-benzothiazol-2-yl)phenyl]cyclopropyl]methanamine.
What is the SMILES notation for [1-[2-(1,3-benzothiazol-2-yl)phenyl]cyclopropyl]methanamine?
The canonical SMILES for [1-[2-(1,3-benzothiazol-2-yl)phenyl]cyclopropyl]methanamine is NCC1(c2ccccc2-c2nc3ccccc3s2)CC1.
What is the InChIKey of [1-[2-(1,3-benzothiazol-2-yl)phenyl]cyclopropyl]methanamine?
The InChIKey is LGAKGUPIPYUOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c18-11-17(9-10-17)13-6-2-1-5-12(13)16-19-14-7-3-4-8-15(14)20-16/h1-8H,9-11,18H2.
What are the key properties of [1-[2-(1,3-benzothiazol-2-yl)phenyl]cyclopropyl]methanamine?
[1-[2-(1,3-benzothiazol-2-yl)phenyl]cyclopropyl]methanamine has a molecular weight of 280.40 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(1,3-benzothiazol-2-yl)phenyl]cyclopropyl]methanamine is sourced from PubChem (CID 117450469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).