2-[(5-bromo-2-pyridinyl)sulfanyl]-4-tert-butylcyclohexan-1-amine

C15H23BrN2S — CID 64630441

IUPAC2-[(5-bromo-2-pyridinyl)sulfanyl]-4-tert-butylcyclohexan-1-amine
SMILESCC(C)(C)C1CCC(N)C(Sc2ccc(Br)cn2)C1
InChIInChI=1S/C15H23BrN2S/c1-15(2,3)10-4-6-12(17)13(8-10)19-14-7-5-11(16)9-18-14/h5,7,9-10,12-13H,4,6,8,17H2,1-3H3
InChIKeyAWFKUELKNIXRTH-UHFFFAOYSA-N
MW343.33 g/mol
LogP4.48
Rot. Bonds2

About 2-[(5-bromo-2-pyridinyl)sulfanyl]-4-tert-butylcyclohexan-1-amine

2-[(5-bromo-2-pyridinyl)sulfanyl]-4-tert-butylcyclohexan-1-amine (PubChem CID 64630441) has the molecular formula C15H23BrN2S and a molecular weight of 343.33 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)sulfanyl]-4-tert-butylcyclohexan-1-amine.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)sulfanyl]-4-tert-butylcyclohexan-1-amine
PubChem CID64630441
Molecular FormulaC15H23BrN2S
Molecular Weight343.33 g/mol
Exact Mass342.08
IUPAC Name2-[(5-bromo-2-pyridinyl)sulfanyl]-4-tert-butylcyclohexan-1-amine
SMILESCC(C)(C)C1CCC(N)C(Sc2ccc(Br)cn2)C1
InChIInChI=1S/C15H23BrN2S/c1-15(2,3)10-4-6-12(17)13(8-10)19-14-7-5-11(16)9-18-14/h5,7,9-10,12-13H,4,6,8,17H2,1-3H3
InChIKeyAWFKUELKNIXRTH-UHFFFAOYSA-N
XLogP4.48
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-4-tert-butylcyclohexan-1-amine?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-4-tert-butylcyclohexan-1-amine (CID 64630441) is 2-[(5-bromo-2-pyridinyl)sulfanyl]-4-tert-butylcyclohexan-1-amine.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)sulfanyl]-4-tert-butylcyclohexan-1-amine?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)sulfanyl]-4-tert-butylcyclohexan-1-amine is CC(C)(C)C1CCC(N)C(Sc2ccc(Br)cn2)C1.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)sulfanyl]-4-tert-butylcyclohexan-1-amine?
The InChIKey is AWFKUELKNIXRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2S/c1-15(2,3)10-4-6-12(17)13(8-10)19-14-7-5-11(16)9-18-14/h5,7,9-10,12-13H,4,6,8,17H2,1-3H3.
What are the key properties of 2-[(5-bromo-2-pyridinyl)sulfanyl]-4-tert-butylcyclohexan-1-amine?
2-[(5-bromo-2-pyridinyl)sulfanyl]-4-tert-butylcyclohexan-1-amine has a molecular weight of 343.33 g/mol, XLogP of 4.48, 2 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]-4-tert-butylcyclohexan-1-amine is sourced from PubChem (CID 64630441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).