6-chloro-N-(cyclobutylmethyl)-1,3-benzothiazol-2-amine

C12H13ClN2S — CID 79528767

IUPAC6-chloro-N-(cyclobutylmethyl)-1,3-benzothiazol-2-amine
SMILESClc1ccc2nc(NCC3CCC3)sc2c1
InChIInChI=1S/C12H13ClN2S/c13-9-4-5-10-11(6-9)16-12(15-10)14-7-8-2-1-3-8/h4-6,8H,1-3,7H2,(H,14,15)
InChIKeyNQDUJUQYYZGQHN-UHFFFAOYSA-N
MW252.77 g/mol
LogP4.16
Rot. Bonds3

About 6-chloro-N-(cyclobutylmethyl)-1,3-benzothiazol-2-amine

6-chloro-N-(cyclobutylmethyl)-1,3-benzothiazol-2-amine (PubChem CID 79528767) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is 6-chloro-N-(cyclobutylmethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-chloro-N-(cyclobutylmethyl)-1,3-benzothiazol-2-amine
PubChem CID79528767
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC Name6-chloro-N-(cyclobutylmethyl)-1,3-benzothiazol-2-amine
SMILESClc1ccc2nc(NCC3CCC3)sc2c1
InChIInChI=1S/C12H13ClN2S/c13-9-4-5-10-11(6-9)16-12(15-10)14-7-8-2-1-3-8/h4-6,8H,1-3,7H2,(H,14,15)
InChIKeyNQDUJUQYYZGQHN-UHFFFAOYSA-N
XLogP4.16
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-N-(cyclopentylmethyl)-1,3-benzothiazol-2-amine
CID 79528936
6-chloro-N-(piperidin-4-ylmethyl)-1,3-benzothiazol-2-amine
CID 21241580
6-chloro-N-(2-cyclobutylethyl)-1,3-benzothiazol-2-amine
CID 113479115
5-chloro-N-(cyclopentylmethyl)-1,3-benzothiazol-2-amine
CID 43371237
6-chloro-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
CID 43969130
6-chloro-N-cyclobutyl-1,3-benzothiazol-2-amine
CID 79525447
6-chloro-N-[(1-cyclopropylcyclopropyl)methyl]-1,3-benzothiazol-2-amine
CID 114096567
6-chloro-N-(2,2-dicyclopropylethyl)-1,3-benzothiazol-2-amine
CID 79525165
N-(cyclopentylmethyl)-1,3-benzothiazol-2-amine
CID 12741817
6-chloro-N-(2-cyclopropylpropan-2-yl)-1,3-benzothiazol-2-amine
CID 114111762
6-chloro-N-(2,2-dimethylbutyl)-1,3-benzothiazol-2-amine
CID 103462911
N-(6-chloro-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
CID 836745

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(cyclobutylmethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-chloro-N-(cyclobutylmethyl)-1,3-benzothiazol-2-amine (CID 79528767) is 6-chloro-N-(cyclobutylmethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-chloro-N-(cyclobutylmethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-chloro-N-(cyclobutylmethyl)-1,3-benzothiazol-2-amine is Clc1ccc2nc(NCC3CCC3)sc2c1.
What is the InChIKey of 6-chloro-N-(cyclobutylmethyl)-1,3-benzothiazol-2-amine?
The InChIKey is NQDUJUQYYZGQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S/c13-9-4-5-10-11(6-9)16-12(15-10)14-7-8-2-1-3-8/h4-6,8H,1-3,7H2,(H,14,15).
What are the key properties of 6-chloro-N-(cyclobutylmethyl)-1,3-benzothiazol-2-amine?
6-chloro-N-(cyclobutylmethyl)-1,3-benzothiazol-2-amine has a molecular weight of 252.77 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(cyclobutylmethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 79528767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).