[1-(5-chloro-1,3-benzothiazol-2-yl)cyclobutyl]methanamine

C12H13ClN2S — CID 115445980

IUPAC[1-(5-chloro-1,3-benzothiazol-2-yl)cyclobutyl]methanamine
SMILESNCC1(c2nc3cc(Cl)ccc3s2)CCC1
InChIInChI=1S/C12H13ClN2S/c13-8-2-3-10-9(6-8)15-11(16-10)12(7-14)4-1-5-12/h2-3,6H,1,4-5,7,14H2
InChIKeyHXJXZQBMSFBNBU-UHFFFAOYSA-N
MW252.77 g/mol
LogP3.33
Rot. Bonds2

About [1-(5-chloro-1,3-benzothiazol-2-yl)cyclobutyl]methanamine

[1-(5-chloro-1,3-benzothiazol-2-yl)cyclobutyl]methanamine (PubChem CID 115445980) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is [1-(5-chloro-1,3-benzothiazol-2-yl)cyclobutyl]methanamine.

Molecular Properties

Compound Name[1-(5-chloro-1,3-benzothiazol-2-yl)cyclobutyl]methanamine
PubChem CID115445980
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC Name[1-(5-chloro-1,3-benzothiazol-2-yl)cyclobutyl]methanamine
SMILESNCC1(c2nc3cc(Cl)ccc3s2)CCC1
InChIInChI=1S/C12H13ClN2S/c13-8-2-3-10-9(6-8)15-11(16-10)12(7-14)4-1-5-12/h2-3,6H,1,4-5,7,14H2
InChIKeyHXJXZQBMSFBNBU-UHFFFAOYSA-N
XLogP3.33
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-1,3-benzothiazol-2-yl)cyclobutyl]methanamine?
The IUPAC name of [1-(5-chloro-1,3-benzothiazol-2-yl)cyclobutyl]methanamine (CID 115445980) is [1-(5-chloro-1,3-benzothiazol-2-yl)cyclobutyl]methanamine.
What is the SMILES notation for [1-(5-chloro-1,3-benzothiazol-2-yl)cyclobutyl]methanamine?
The canonical SMILES for [1-(5-chloro-1,3-benzothiazol-2-yl)cyclobutyl]methanamine is NCC1(c2nc3cc(Cl)ccc3s2)CCC1.
What is the InChIKey of [1-(5-chloro-1,3-benzothiazol-2-yl)cyclobutyl]methanamine?
The InChIKey is HXJXZQBMSFBNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S/c13-8-2-3-10-9(6-8)15-11(16-10)12(7-14)4-1-5-12/h2-3,6H,1,4-5,7,14H2.
What are the key properties of [1-(5-chloro-1,3-benzothiazol-2-yl)cyclobutyl]methanamine?
[1-(5-chloro-1,3-benzothiazol-2-yl)cyclobutyl]methanamine has a molecular weight of 252.77 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-1,3-benzothiazol-2-yl)cyclobutyl]methanamine is sourced from PubChem (CID 115445980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).