[1-(3-methyl-1,2-benzothiazol-5-yl)cyclohexyl]methanamine

C15H20N2S — CID 117405805

IUPAC[1-(3-methyl-1,2-benzothiazol-5-yl)cyclohexyl]methanamine
SMILESCc1nsc2ccc(C3(CN)CCCCC3)cc12
InChIInChI=1S/C15H20N2S/c1-11-13-9-12(5-6-14(13)18-17-11)15(10-16)7-3-2-4-8-15/h5-6,9H,2-4,7-8,10,16H2,1H3
InChIKeyPNAIAOUBJCWFLZ-UHFFFAOYSA-N
MW260.41 g/mol
LogP3.77
Rot. Bonds2

About [1-(3-methyl-1,2-benzothiazol-5-yl)cyclohexyl]methanamine

[1-(3-methyl-1,2-benzothiazol-5-yl)cyclohexyl]methanamine (PubChem CID 117405805) has the molecular formula C15H20N2S and a molecular weight of 260.41 g/mol. Its IUPAC name is [1-(3-methyl-1,2-benzothiazol-5-yl)cyclohexyl]methanamine.

Molecular Properties

Compound Name[1-(3-methyl-1,2-benzothiazol-5-yl)cyclohexyl]methanamine
PubChem CID117405805
Molecular FormulaC15H20N2S
Molecular Weight260.41 g/mol
Exact Mass260.13
IUPAC Name[1-(3-methyl-1,2-benzothiazol-5-yl)cyclohexyl]methanamine
SMILESCc1nsc2ccc(C3(CN)CCCCC3)cc12
InChIInChI=1S/C15H20N2S/c1-11-13-9-12(5-6-14(13)18-17-11)15(10-16)7-3-2-4-8-15/h5-6,9H,2-4,7-8,10,16H2,1H3
InChIKeyPNAIAOUBJCWFLZ-UHFFFAOYSA-N
XLogP3.77
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(3-methyl-1,2-benzothiazol-5-yl)cyclohexyl]methanamine?
The IUPAC name of [1-(3-methyl-1,2-benzothiazol-5-yl)cyclohexyl]methanamine (CID 117405805) is [1-(3-methyl-1,2-benzothiazol-5-yl)cyclohexyl]methanamine.
What is the SMILES notation for [1-(3-methyl-1,2-benzothiazol-5-yl)cyclohexyl]methanamine?
The canonical SMILES for [1-(3-methyl-1,2-benzothiazol-5-yl)cyclohexyl]methanamine is Cc1nsc2ccc(C3(CN)CCCCC3)cc12.
What is the InChIKey of [1-(3-methyl-1,2-benzothiazol-5-yl)cyclohexyl]methanamine?
The InChIKey is PNAIAOUBJCWFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S/c1-11-13-9-12(5-6-14(13)18-17-11)15(10-16)7-3-2-4-8-15/h5-6,9H,2-4,7-8,10,16H2,1H3.
What are the key properties of [1-(3-methyl-1,2-benzothiazol-5-yl)cyclohexyl]methanamine?
[1-(3-methyl-1,2-benzothiazol-5-yl)cyclohexyl]methanamine has a molecular weight of 260.41 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methyl-1,2-benzothiazol-5-yl)cyclohexyl]methanamine is sourced from PubChem (CID 117405805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).