5-[(5-bromo-2-pyridinyl)sulfanyl]-2,2-dimethylpentan-1-amine

C12H19BrN2S — CID 65255657

IUPAC5-[(5-bromo-2-pyridinyl)sulfanyl]-2,2-dimethylpentan-1-amine
SMILESCC(C)(CN)CCCSc1ccc(Br)cn1
InChIInChI=1S/C12H19BrN2S/c1-12(2,9-14)6-3-7-16-11-5-4-10(13)8-15-11/h4-5,8H,3,6-7,9,14H2,1-2H3
InChIKeyLHTBMGYKLUWCKG-UHFFFAOYSA-N
MW303.27 g/mol
LogP3.70
Rot. Bonds6

About 5-[(5-bromo-2-pyridinyl)sulfanyl]-2,2-dimethylpentan-1-amine

5-[(5-bromo-2-pyridinyl)sulfanyl]-2,2-dimethylpentan-1-amine (PubChem CID 65255657) has the molecular formula C12H19BrN2S and a molecular weight of 303.27 g/mol. Its IUPAC name is 5-[(5-bromo-2-pyridinyl)sulfanyl]-2,2-dimethylpentan-1-amine.

Molecular Properties

Compound Name5-[(5-bromo-2-pyridinyl)sulfanyl]-2,2-dimethylpentan-1-amine
PubChem CID65255657
Molecular FormulaC12H19BrN2S
Molecular Weight303.27 g/mol
Exact Mass302.05
IUPAC Name5-[(5-bromo-2-pyridinyl)sulfanyl]-2,2-dimethylpentan-1-amine
SMILESCC(C)(CN)CCCSc1ccc(Br)cn1
InChIInChI=1S/C12H19BrN2S/c1-12(2,9-14)6-3-7-16-11-5-4-10(13)8-15-11/h4-5,8H,3,6-7,9,14H2,1-2H3
InChIKeyLHTBMGYKLUWCKG-UHFFFAOYSA-N
XLogP3.70
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-pyridinyl)sulfanyl]-2,2-dimethylpentan-1-amine?
The IUPAC name of 5-[(5-bromo-2-pyridinyl)sulfanyl]-2,2-dimethylpentan-1-amine (CID 65255657) is 5-[(5-bromo-2-pyridinyl)sulfanyl]-2,2-dimethylpentan-1-amine.
What is the SMILES notation for 5-[(5-bromo-2-pyridinyl)sulfanyl]-2,2-dimethylpentan-1-amine?
The canonical SMILES for 5-[(5-bromo-2-pyridinyl)sulfanyl]-2,2-dimethylpentan-1-amine is CC(C)(CN)CCCSc1ccc(Br)cn1.
What is the InChIKey of 5-[(5-bromo-2-pyridinyl)sulfanyl]-2,2-dimethylpentan-1-amine?
The InChIKey is LHTBMGYKLUWCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2S/c1-12(2,9-14)6-3-7-16-11-5-4-10(13)8-15-11/h4-5,8H,3,6-7,9,14H2,1-2H3.
What are the key properties of 5-[(5-bromo-2-pyridinyl)sulfanyl]-2,2-dimethylpentan-1-amine?
5-[(5-bromo-2-pyridinyl)sulfanyl]-2,2-dimethylpentan-1-amine has a molecular weight of 303.27 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-pyridinyl)sulfanyl]-2,2-dimethylpentan-1-amine is sourced from PubChem (CID 65255657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).