N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]cyclopropanamine

C12H14N2S — CID 79146631

IUPACN-[(4-methyl-1,3-benzothiazol-2-yl)methyl]cyclopropanamine
SMILESCc1cccc2sc(CNC3CC3)nc12
InChIInChI=1S/C12H14N2S/c1-8-3-2-4-10-12(8)14-11(15-10)7-13-9-5-6-9/h2-4,9,13H,5-7H2,1H3
InChIKeyDJABNENJXHNPLZ-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.86
Rot. Bonds3

About N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]cyclopropanamine

N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]cyclopropanamine (PubChem CID 79146631) has the molecular formula C12H14N2S and a molecular weight of 218.32 g/mol. Its IUPAC name is N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(4-methyl-1,3-benzothiazol-2-yl)methyl]cyclopropanamine
PubChem CID79146631
Molecular FormulaC12H14N2S
Molecular Weight218.32 g/mol
Exact Mass218.09
IUPAC NameN-[(4-methyl-1,3-benzothiazol-2-yl)methyl]cyclopropanamine
SMILESCc1cccc2sc(CNC3CC3)nc12
InChIInChI=1S/C12H14N2S/c1-8-3-2-4-10-12(8)14-11(15-10)7-13-9-5-6-9/h2-4,9,13H,5-7H2,1H3
InChIKeyDJABNENJXHNPLZ-UHFFFAOYSA-N
XLogP2.86
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]cyclopropanamine?
The IUPAC name of N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]cyclopropanamine (CID 79146631) is N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]cyclopropanamine?
The canonical SMILES for N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]cyclopropanamine is Cc1cccc2sc(CNC3CC3)nc12.
What is the InChIKey of N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]cyclopropanamine?
The InChIKey is DJABNENJXHNPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-8-3-2-4-10-12(8)14-11(15-10)7-13-9-5-6-9/h2-4,9,13H,5-7H2,1H3.
What are the key properties of N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]cyclopropanamine?
N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]cyclopropanamine has a molecular weight of 218.32 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]cyclopropanamine is sourced from PubChem (CID 79146631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).