2-[(5-bromo-2-pyridinyl)sulfanyl]-N,3,5-trimethylcyclohexan-1-amine

C14H21BrN2S — CID 64734810

IUPAC2-[(5-bromo-2-pyridinyl)sulfanyl]-N,3,5-trimethylcyclohexan-1-amine
SMILESCNC1CC(C)CC(C)C1Sc1ccc(Br)cn1
InChIInChI=1S/C14H21BrN2S/c1-9-6-10(2)14(12(7-9)16-3)18-13-5-4-11(15)8-17-13/h4-5,8-10,12,14,16H,6-7H2,1-3H3
InChIKeyHLDCRGBKESDFOT-UHFFFAOYSA-N
MW329.31 g/mol
LogP3.96
Rot. Bonds3

About 2-[(5-bromo-2-pyridinyl)sulfanyl]-N,3,5-trimethylcyclohexan-1-amine

2-[(5-bromo-2-pyridinyl)sulfanyl]-N,3,5-trimethylcyclohexan-1-amine (PubChem CID 64734810) has the molecular formula C14H21BrN2S and a molecular weight of 329.31 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)sulfanyl]-N,3,5-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)sulfanyl]-N,3,5-trimethylcyclohexan-1-amine
PubChem CID64734810
Molecular FormulaC14H21BrN2S
Molecular Weight329.31 g/mol
Exact Mass328.06
IUPAC Name2-[(5-bromo-2-pyridinyl)sulfanyl]-N,3,5-trimethylcyclohexan-1-amine
SMILESCNC1CC(C)CC(C)C1Sc1ccc(Br)cn1
InChIInChI=1S/C14H21BrN2S/c1-9-6-10(2)14(12(7-9)16-3)18-13-5-4-11(15)8-17-13/h4-5,8-10,12,14,16H,6-7H2,1-3H3
InChIKeyHLDCRGBKESDFOT-UHFFFAOYSA-N
XLogP3.96
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(5-bromo-2-pyridinyl)sulfanyl]-N,3,5-trimethylcyclohexan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N,3,5-trimethylcyclohexan-1-amine?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N,3,5-trimethylcyclohexan-1-amine (CID 64734810) is 2-[(5-bromo-2-pyridinyl)sulfanyl]-N,3,5-trimethylcyclohexan-1-amine.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N,3,5-trimethylcyclohexan-1-amine?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N,3,5-trimethylcyclohexan-1-amine is CNC1CC(C)CC(C)C1Sc1ccc(Br)cn1.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N,3,5-trimethylcyclohexan-1-amine?
The InChIKey is HLDCRGBKESDFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2S/c1-9-6-10(2)14(12(7-9)16-3)18-13-5-4-11(15)8-17-13/h4-5,8-10,12,14,16H,6-7H2,1-3H3.
What are the key properties of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N,3,5-trimethylcyclohexan-1-amine?
2-[(5-bromo-2-pyridinyl)sulfanyl]-N,3,5-trimethylcyclohexan-1-amine has a molecular weight of 329.31 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N,3,5-trimethylcyclohexan-1-amine is sourced from PubChem (CID 64734810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).