N-[2-(4-methylcyclohexyl)ethyl]-2,1-benzothiazol-3-amine

C16H22N2S — CID 66353612

IUPACN-[2-(4-methylcyclohexyl)ethyl]-2,1-benzothiazol-3-amine
SMILESCC1CCC(CCNc2snc3ccccc23)CC1
InChIInChI=1S/C16H22N2S/c1-12-6-8-13(9-7-12)10-11-17-16-14-4-2-3-5-15(14)18-19-16/h2-5,12-13,17H,6-11H2,1H3
InChIKeyJBDCJHZFNKCWRF-UHFFFAOYSA-N
MW274.43 g/mol
LogP4.92
Rot. Bonds4

About N-[2-(4-methylcyclohexyl)ethyl]-2,1-benzothiazol-3-amine

N-[2-(4-methylcyclohexyl)ethyl]-2,1-benzothiazol-3-amine (PubChem CID 66353612) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is N-[2-(4-methylcyclohexyl)ethyl]-2,1-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[2-(4-methylcyclohexyl)ethyl]-2,1-benzothiazol-3-amine
PubChem CID66353612
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC NameN-[2-(4-methylcyclohexyl)ethyl]-2,1-benzothiazol-3-amine
SMILESCC1CCC(CCNc2snc3ccccc23)CC1
InChIInChI=1S/C16H22N2S/c1-12-6-8-13(9-7-12)10-11-17-16-14-4-2-3-5-15(14)18-19-16/h2-5,12-13,17H,6-11H2,1H3
InChIKeyJBDCJHZFNKCWRF-UHFFFAOYSA-N
XLogP4.92
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylcyclohexyl)ethyl]-2,1-benzothiazol-3-amine?
The IUPAC name of N-[2-(4-methylcyclohexyl)ethyl]-2,1-benzothiazol-3-amine (CID 66353612) is N-[2-(4-methylcyclohexyl)ethyl]-2,1-benzothiazol-3-amine.
What is the SMILES notation for N-[2-(4-methylcyclohexyl)ethyl]-2,1-benzothiazol-3-amine?
The canonical SMILES for N-[2-(4-methylcyclohexyl)ethyl]-2,1-benzothiazol-3-amine is CC1CCC(CCNc2snc3ccccc23)CC1.
What is the InChIKey of N-[2-(4-methylcyclohexyl)ethyl]-2,1-benzothiazol-3-amine?
The InChIKey is JBDCJHZFNKCWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-12-6-8-13(9-7-12)10-11-17-16-14-4-2-3-5-15(14)18-19-16/h2-5,12-13,17H,6-11H2,1H3.
What are the key properties of N-[2-(4-methylcyclohexyl)ethyl]-2,1-benzothiazol-3-amine?
N-[2-(4-methylcyclohexyl)ethyl]-2,1-benzothiazol-3-amine has a molecular weight of 274.43 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylcyclohexyl)ethyl]-2,1-benzothiazol-3-amine is sourced from PubChem (CID 66353612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).