(6-chloro-1,3-benzothiazol-2-yl)-cyclohexylmethanamine

C14H17ClN2S — CID 79528629

IUPAC(6-chloro-1,3-benzothiazol-2-yl)-cyclohexylmethanamine
SMILESNC(c1nc2ccc(Cl)cc2s1)C1CCCCC1
InChIInChI=1S/C14H17ClN2S/c15-10-6-7-11-12(8-10)18-14(17-11)13(16)9-4-2-1-3-5-9/h6-9,13H,1-5,16H2
InChIKeyWCNAIIYIDJGMCG-UHFFFAOYSA-N
MW280.82 g/mol
LogP4.53
Rot. Bonds2

About (6-chloro-1,3-benzothiazol-2-yl)-cyclohexylmethanamine

(6-chloro-1,3-benzothiazol-2-yl)-cyclohexylmethanamine (PubChem CID 79528629) has the molecular formula C14H17ClN2S and a molecular weight of 280.82 g/mol. Its IUPAC name is (6-chloro-1,3-benzothiazol-2-yl)-cyclohexylmethanamine.

Molecular Properties

Compound Name(6-chloro-1,3-benzothiazol-2-yl)-cyclohexylmethanamine
PubChem CID79528629
Molecular FormulaC14H17ClN2S
Molecular Weight280.82 g/mol
Exact Mass280.08
IUPAC Name(6-chloro-1,3-benzothiazol-2-yl)-cyclohexylmethanamine
SMILESNC(c1nc2ccc(Cl)cc2s1)C1CCCCC1
InChIInChI=1S/C14H17ClN2S/c15-10-6-7-11-12(8-10)18-14(17-11)13(16)9-4-2-1-3-5-9/h6-9,13H,1-5,16H2
InChIKeyWCNAIIYIDJGMCG-UHFFFAOYSA-N
XLogP4.53
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Benzothiazol-2-yl-3-chloro-phenylamine
CID 667682
2-(4'-Chlorophenyl)benzothiazole
CID 95752
4-(2-Benzothiazolyl)-2-chloro-benzenamine
CID 387950
2-(2-Chlorophenyl)benzothiazole
CID 95763
5-Chloro-2-phenyl-1,3-benzothiazole
CID 345180
4-(1,3-Benzothiazol-2-yl)-3,5-dichloroaniline
CID 44341948
5-Chloro-2-piperidin-4-yl-1,3-benzothiazole hydrochloride
CID 16298395
2-Chloro-4-(6-fluoro-1,3-benzothiazol-2-yl)aniline
CID 396351
2-Chloro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline
CID 399250
4-[6-(6-Chloro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]aniline
CID 44428894
6-Chloro-2-methylbenzo[d]thiazole
CID 138133
3-(1,3-Benzothiazol-2-YL)-4-chloroaniline
CID 721022

Frequently Asked Questions

What is the IUPAC name of (6-chloro-1,3-benzothiazol-2-yl)-cyclohexylmethanamine?
The IUPAC name of (6-chloro-1,3-benzothiazol-2-yl)-cyclohexylmethanamine (CID 79528629) is (6-chloro-1,3-benzothiazol-2-yl)-cyclohexylmethanamine.
What is the SMILES notation for (6-chloro-1,3-benzothiazol-2-yl)-cyclohexylmethanamine?
The canonical SMILES for (6-chloro-1,3-benzothiazol-2-yl)-cyclohexylmethanamine is NC(c1nc2ccc(Cl)cc2s1)C1CCCCC1.
What is the InChIKey of (6-chloro-1,3-benzothiazol-2-yl)-cyclohexylmethanamine?
The InChIKey is WCNAIIYIDJGMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2S/c15-10-6-7-11-12(8-10)18-14(17-11)13(16)9-4-2-1-3-5-9/h6-9,13H,1-5,16H2.
What are the key properties of (6-chloro-1,3-benzothiazol-2-yl)-cyclohexylmethanamine?
(6-chloro-1,3-benzothiazol-2-yl)-cyclohexylmethanamine has a molecular weight of 280.82 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-1,3-benzothiazol-2-yl)-cyclohexylmethanamine is sourced from PubChem (CID 79528629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).