5-bromo-4-methyl-N-[(2-methylthiolan-2-yl)methyl]pyridin-2-amine

C12H17BrN2S — CID 115774245

IUPAC5-bromo-4-methyl-N-[(2-methylthiolan-2-yl)methyl]pyridin-2-amine
SMILESCc1cc(NCC2(C)CCCS2)ncc1Br
InChIInChI=1S/C12H17BrN2S/c1-9-6-11(14-7-10(9)13)15-8-12(2)4-3-5-16-12/h6-7H,3-5,8H2,1-2H3,(H,14,15)
InChIKeyJFRHMWKOBLMPKA-UHFFFAOYSA-N
MW301.25 g/mol
LogP3.85
Rot. Bonds3

About 5-bromo-4-methyl-N-[(2-methylthiolan-2-yl)methyl]pyridin-2-amine

5-bromo-4-methyl-N-[(2-methylthiolan-2-yl)methyl]pyridin-2-amine (PubChem CID 115774245) has the molecular formula C12H17BrN2S and a molecular weight of 301.25 g/mol. Its IUPAC name is 5-bromo-4-methyl-N-[(2-methylthiolan-2-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-4-methyl-N-[(2-methylthiolan-2-yl)methyl]pyridin-2-amine
PubChem CID115774245
Molecular FormulaC12H17BrN2S
Molecular Weight301.25 g/mol
Exact Mass300.03
IUPAC Name5-bromo-4-methyl-N-[(2-methylthiolan-2-yl)methyl]pyridin-2-amine
SMILESCc1cc(NCC2(C)CCCS2)ncc1Br
InChIInChI=1S/C12H17BrN2S/c1-9-6-11(14-7-10(9)13)15-8-12(2)4-3-5-16-12/h6-7H,3-5,8H2,1-2H3,(H,14,15)
InChIKeyJFRHMWKOBLMPKA-UHFFFAOYSA-N
XLogP3.85
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methyl-N-[(2-methylthiolan-2-yl)methyl]pyridin-2-amine?
The IUPAC name of 5-bromo-4-methyl-N-[(2-methylthiolan-2-yl)methyl]pyridin-2-amine (CID 115774245) is 5-bromo-4-methyl-N-[(2-methylthiolan-2-yl)methyl]pyridin-2-amine.
What is the SMILES notation for 5-bromo-4-methyl-N-[(2-methylthiolan-2-yl)methyl]pyridin-2-amine?
The canonical SMILES for 5-bromo-4-methyl-N-[(2-methylthiolan-2-yl)methyl]pyridin-2-amine is Cc1cc(NCC2(C)CCCS2)ncc1Br.
What is the InChIKey of 5-bromo-4-methyl-N-[(2-methylthiolan-2-yl)methyl]pyridin-2-amine?
The InChIKey is JFRHMWKOBLMPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S/c1-9-6-11(14-7-10(9)13)15-8-12(2)4-3-5-16-12/h6-7H,3-5,8H2,1-2H3,(H,14,15).
What are the key properties of 5-bromo-4-methyl-N-[(2-methylthiolan-2-yl)methyl]pyridin-2-amine?
5-bromo-4-methyl-N-[(2-methylthiolan-2-yl)methyl]pyridin-2-amine has a molecular weight of 301.25 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-N-[(2-methylthiolan-2-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 115774245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).