1-(6-bromo-3-pyridinyl)ethanamine;2-methylpropane-2-thiol

C11H19BrN2S — CID 166535430

IUPAC1-(6-bromo-3-pyridinyl)ethanamine;2-methylpropane-2-thiol
SMILESCC(C)(C)S.CC(N)c1ccc(Br)nc1
InChIInChI=1S/C7H9BrN2.C4H10S/c1-5(9)6-2-3-7(8)10-4-6;1-4(2,3)5/h2-5H,9H2,1H3;5H,1-3H3
InChIKeyPKTATDWDAPJSPC-UHFFFAOYSA-N
MW291.26 g/mol
LogP3.58
Rot. Bonds1

About 1-(6-bromo-3-pyridinyl)ethanamine;2-methylpropane-2-thiol

1-(6-bromo-3-pyridinyl)ethanamine;2-methylpropane-2-thiol (PubChem CID 166535430) has the molecular formula C11H19BrN2S and a molecular weight of 291.26 g/mol. Its IUPAC name is 1-(6-bromo-3-pyridinyl)ethanamine;2-methylpropane-2-thiol.

Molecular Properties

Compound Name1-(6-bromo-3-pyridinyl)ethanamine;2-methylpropane-2-thiol
PubChem CID166535430
Molecular FormulaC11H19BrN2S
Molecular Weight291.26 g/mol
Exact Mass290.05
IUPAC Name1-(6-bromo-3-pyridinyl)ethanamine;2-methylpropane-2-thiol
SMILESCC(C)(C)S.CC(N)c1ccc(Br)nc1
InChIInChI=1S/C7H9BrN2.C4H10S/c1-5(9)6-2-3-7(8)10-4-6;1-4(2,3)5/h2-5H,9H2,1H3;5H,1-3H3
InChIKeyPKTATDWDAPJSPC-UHFFFAOYSA-N
XLogP3.58
TPSA38.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(6-bromo-3-pyridinyl)-2,2-dimethylpropan-1-amine
CID 130740917
(3R)-3-amino-3-(6-bromo-3-pyridinyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171240763
[(1R)-1-(6-bromo-3-pyridinyl)ethyl]hydrazine
CID 124633904
(1S)-1-(6-bromo-3-pyridinyl)-2-fluoroethanamine
CID 130701542
(R)-(6-bromo-3-pyridinyl)-cyclopropylmethanamine
CID 131134352
tert-butyl (2S,3R)-2-amino-3-(6-bromo-3-pyridinyl)-3-hydroxypropanoate
CID 125458790
(1S)-1-(6-bromo-3-pyridinyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171222885
(1R)-1-(6-bromo-3-pyridinyl)-2-cyclopropylethanamine
CID 131028526
1-(6-bromo-3-pyridinyl)ethyl-tert-butylcarbamic acid
CID 170429929
(1R)-1-(6-ethyl-3-pyridinyl)ethanamine
CID 124547255
(3R)-3-amino-3-(6-bromo-3-pyridinyl)propan-1-ol;hydrochloride
CID 171203341
1-(6-ethenyl-3-pyridinyl)ethanamine
CID 74788745

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-3-pyridinyl)ethanamine;2-methylpropane-2-thiol?
The IUPAC name of 1-(6-bromo-3-pyridinyl)ethanamine;2-methylpropane-2-thiol (CID 166535430) is 1-(6-bromo-3-pyridinyl)ethanamine;2-methylpropane-2-thiol.
What is the SMILES notation for 1-(6-bromo-3-pyridinyl)ethanamine;2-methylpropane-2-thiol?
The canonical SMILES for 1-(6-bromo-3-pyridinyl)ethanamine;2-methylpropane-2-thiol is CC(C)(C)S.CC(N)c1ccc(Br)nc1.
What is the InChIKey of 1-(6-bromo-3-pyridinyl)ethanamine;2-methylpropane-2-thiol?
The InChIKey is PKTATDWDAPJSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2.C4H10S/c1-5(9)6-2-3-7(8)10-4-6;1-4(2,3)5/h2-5H,9H2,1H3;5H,1-3H3.
What are the key properties of 1-(6-bromo-3-pyridinyl)ethanamine;2-methylpropane-2-thiol?
1-(6-bromo-3-pyridinyl)ethanamine;2-methylpropane-2-thiol has a molecular weight of 291.26 g/mol, XLogP of 3.58, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-3-pyridinyl)ethanamine;2-methylpropane-2-thiol is sourced from PubChem (CID 166535430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).