5-bromo-2-N-[(2-methylthiolan-2-yl)methyl]pyridine-2,3-diamine

C11H16BrN3S — CID 80736906

IUPAC5-bromo-2-N-[(2-methylthiolan-2-yl)methyl]pyridine-2,3-diamine
SMILESCC1(CNc2ncc(Br)cc2N)CCCS1
InChIInChI=1S/C11H16BrN3S/c1-11(3-2-4-16-11)7-15-10-9(13)5-8(12)6-14-10/h5-6H,2-4,7,13H2,1H3,(H,14,15)
InChIKeySJSFCUXTBDRKLP-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.12
Rot. Bonds3

About 5-bromo-2-N-[(2-methylthiolan-2-yl)methyl]pyridine-2,3-diamine

5-bromo-2-N-[(2-methylthiolan-2-yl)methyl]pyridine-2,3-diamine (PubChem CID 80736906) has the molecular formula C11H16BrN3S and a molecular weight of 302.24 g/mol. Its IUPAC name is 5-bromo-2-N-[(2-methylthiolan-2-yl)methyl]pyridine-2,3-diamine.

Molecular Properties

Compound Name5-bromo-2-N-[(2-methylthiolan-2-yl)methyl]pyridine-2,3-diamine
PubChem CID80736906
Molecular FormulaC11H16BrN3S
Molecular Weight302.24 g/mol
Exact Mass301.02
IUPAC Name5-bromo-2-N-[(2-methylthiolan-2-yl)methyl]pyridine-2,3-diamine
SMILESCC1(CNc2ncc(Br)cc2N)CCCS1
InChIInChI=1S/C11H16BrN3S/c1-11(3-2-4-16-11)7-15-10-9(13)5-8(12)6-14-10/h5-6H,2-4,7,13H2,1H3,(H,14,15)
InChIKeySJSFCUXTBDRKLP-UHFFFAOYSA-N
XLogP3.12
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-[(2-methylthiolan-2-yl)methyl]pyridine-2,3-diamine?
The IUPAC name of 5-bromo-2-N-[(2-methylthiolan-2-yl)methyl]pyridine-2,3-diamine (CID 80736906) is 5-bromo-2-N-[(2-methylthiolan-2-yl)methyl]pyridine-2,3-diamine.
What is the SMILES notation for 5-bromo-2-N-[(2-methylthiolan-2-yl)methyl]pyridine-2,3-diamine?
The canonical SMILES for 5-bromo-2-N-[(2-methylthiolan-2-yl)methyl]pyridine-2,3-diamine is CC1(CNc2ncc(Br)cc2N)CCCS1.
What is the InChIKey of 5-bromo-2-N-[(2-methylthiolan-2-yl)methyl]pyridine-2,3-diamine?
The InChIKey is SJSFCUXTBDRKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3S/c1-11(3-2-4-16-11)7-15-10-9(13)5-8(12)6-14-10/h5-6H,2-4,7,13H2,1H3,(H,14,15).
What are the key properties of 5-bromo-2-N-[(2-methylthiolan-2-yl)methyl]pyridine-2,3-diamine?
5-bromo-2-N-[(2-methylthiolan-2-yl)methyl]pyridine-2,3-diamine has a molecular weight of 302.24 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-[(2-methylthiolan-2-yl)methyl]pyridine-2,3-diamine is sourced from PubChem (CID 80736906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).