2-[(3-bromo-2-pyridinyl)sulfanyl]-4-tert-butyl-N-ethylcyclohexan-1-amine

C17H27BrN2S — CID 64631848

IUPAC2-[(3-bromo-2-pyridinyl)sulfanyl]-4-tert-butyl-N-ethylcyclohexan-1-amine
SMILESCCNC1CCC(C(C)(C)C)CC1Sc1ncccc1Br
InChIInChI=1S/C17H27BrN2S/c1-5-19-14-9-8-12(17(2,3)4)11-15(14)21-16-13(18)7-6-10-20-16/h6-7,10,12,14-15,19H,5,8-9,11H2,1-4H3
InChIKeySARMRTKIJXOHCW-UHFFFAOYSA-N
MW371.39 g/mol
LogP5.13
Rot. Bonds4

About 2-[(3-bromo-2-pyridinyl)sulfanyl]-4-tert-butyl-N-ethylcyclohexan-1-amine

2-[(3-bromo-2-pyridinyl)sulfanyl]-4-tert-butyl-N-ethylcyclohexan-1-amine (PubChem CID 64631848) has the molecular formula C17H27BrN2S and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-[(3-bromo-2-pyridinyl)sulfanyl]-4-tert-butyl-N-ethylcyclohexan-1-amine.

Molecular Properties

Compound Name2-[(3-bromo-2-pyridinyl)sulfanyl]-4-tert-butyl-N-ethylcyclohexan-1-amine
PubChem CID64631848
Molecular FormulaC17H27BrN2S
Molecular Weight371.39 g/mol
Exact Mass370.11
IUPAC Name2-[(3-bromo-2-pyridinyl)sulfanyl]-4-tert-butyl-N-ethylcyclohexan-1-amine
SMILESCCNC1CCC(C(C)(C)C)CC1Sc1ncccc1Br
InChIInChI=1S/C17H27BrN2S/c1-5-19-14-9-8-12(17(2,3)4)11-15(14)21-16-13(18)7-6-10-20-16/h6-7,10,12,14-15,19H,5,8-9,11H2,1-4H3
InChIKeySARMRTKIJXOHCW-UHFFFAOYSA-N
XLogP5.13
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.39
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-pyridinyl)sulfanyl]-4-tert-butyl-N-ethylcyclohexan-1-amine?
The IUPAC name of 2-[(3-bromo-2-pyridinyl)sulfanyl]-4-tert-butyl-N-ethylcyclohexan-1-amine (CID 64631848) is 2-[(3-bromo-2-pyridinyl)sulfanyl]-4-tert-butyl-N-ethylcyclohexan-1-amine.
What is the SMILES notation for 2-[(3-bromo-2-pyridinyl)sulfanyl]-4-tert-butyl-N-ethylcyclohexan-1-amine?
The canonical SMILES for 2-[(3-bromo-2-pyridinyl)sulfanyl]-4-tert-butyl-N-ethylcyclohexan-1-amine is CCNC1CCC(C(C)(C)C)CC1Sc1ncccc1Br.
What is the InChIKey of 2-[(3-bromo-2-pyridinyl)sulfanyl]-4-tert-butyl-N-ethylcyclohexan-1-amine?
The InChIKey is SARMRTKIJXOHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2S/c1-5-19-14-9-8-12(17(2,3)4)11-15(14)21-16-13(18)7-6-10-20-16/h6-7,10,12,14-15,19H,5,8-9,11H2,1-4H3.
What are the key properties of 2-[(3-bromo-2-pyridinyl)sulfanyl]-4-tert-butyl-N-ethylcyclohexan-1-amine?
2-[(3-bromo-2-pyridinyl)sulfanyl]-4-tert-butyl-N-ethylcyclohexan-1-amine has a molecular weight of 371.39 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-pyridinyl)sulfanyl]-4-tert-butyl-N-ethylcyclohexan-1-amine is sourced from PubChem (CID 64631848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).