3-bromo-2-N-(1,4-dithian-2-ylmethyl)-4-methylpyridine-2,5-diamine

C11H16BrN3S2 — CID 113489304

IUPAC3-bromo-2-N-(1,4-dithian-2-ylmethyl)-4-methylpyridine-2,5-diamine
SMILESCc1c(N)cnc(NCC2CSCCS2)c1Br
InChIInChI=1S/C11H16BrN3S2/c1-7-9(13)5-15-11(10(7)12)14-4-8-6-16-2-3-17-8/h5,8H,2-4,6,13H2,1H3,(H,14,15)
InChIKeyFEAKTDQUZYJWKM-UHFFFAOYSA-N
MW334.31 g/mol
LogP3.00
Rot. Bonds3

About 3-bromo-2-N-(1,4-dithian-2-ylmethyl)-4-methylpyridine-2,5-diamine

3-bromo-2-N-(1,4-dithian-2-ylmethyl)-4-methylpyridine-2,5-diamine (PubChem CID 113489304) has the molecular formula C11H16BrN3S2 and a molecular weight of 334.31 g/mol. Its IUPAC name is 3-bromo-2-N-(1,4-dithian-2-ylmethyl)-4-methylpyridine-2,5-diamine.

Molecular Properties

Compound Name3-bromo-2-N-(1,4-dithian-2-ylmethyl)-4-methylpyridine-2,5-diamine
PubChem CID113489304
Molecular FormulaC11H16BrN3S2
Molecular Weight334.31 g/mol
Exact Mass333.00
IUPAC Name3-bromo-2-N-(1,4-dithian-2-ylmethyl)-4-methylpyridine-2,5-diamine
SMILESCc1c(N)cnc(NCC2CSCCS2)c1Br
InChIInChI=1S/C11H16BrN3S2/c1-7-9(13)5-15-11(10(7)12)14-4-8-6-16-2-3-17-8/h5,8H,2-4,6,13H2,1H3,(H,14,15)
InChIKeyFEAKTDQUZYJWKM-UHFFFAOYSA-N
XLogP3.00
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-2-N-ethyl-4-methylpyridine-2,5-diamine
CID 104506234
3-bromo-4-methyl-2-N-(2-thiomorpholin-4-ylethyl)pyridine-2,5-diamine
CID 114173719
3-bromo-4-methyl-2-N-(oxolan-3-ylmethyl)pyridine-2,5-diamine
CID 104506777
3-bromo-2-N-(1,4-dioxan-2-ylmethyl)-4-methylpyridine-2,5-diamine
CID 104506484
5-bromo-N-(1,4-dithian-2-ylmethyl)pyridin-2-amine
CID 115689549
3-bromo-4-methyl-2-N-(3,3,3-trifluoropropyl)pyridine-2,5-diamine
CID 104506832
3-bromo-2-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylpyridine-2,5-diamine
CID 113420407
N-(1,4-dithian-2-ylmethyl)-6-methylpyrimidin-4-amine
CID 115689494
3-bromo-4-methyl-2-N-(1,3-thiazol-2-ylmethyl)pyridine-2,5-diamine
CID 104506499
2-N-(1,4-dithian-2-ylmethyl)pyrimidine-2,4-diamine
CID 116797435
6-bromo-N-(1,4-dithian-2-ylmethyl)quinazolin-4-amine
CID 133348873
3-bromo-2-N-(2-cyclopentyloxyethyl)-4-methylpyridine-2,5-diamine
CID 113420486

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-N-(1,4-dithian-2-ylmethyl)-4-methylpyridine-2,5-diamine?
The IUPAC name of 3-bromo-2-N-(1,4-dithian-2-ylmethyl)-4-methylpyridine-2,5-diamine (CID 113489304) is 3-bromo-2-N-(1,4-dithian-2-ylmethyl)-4-methylpyridine-2,5-diamine.
What is the SMILES notation for 3-bromo-2-N-(1,4-dithian-2-ylmethyl)-4-methylpyridine-2,5-diamine?
The canonical SMILES for 3-bromo-2-N-(1,4-dithian-2-ylmethyl)-4-methylpyridine-2,5-diamine is Cc1c(N)cnc(NCC2CSCCS2)c1Br.
What is the InChIKey of 3-bromo-2-N-(1,4-dithian-2-ylmethyl)-4-methylpyridine-2,5-diamine?
The InChIKey is FEAKTDQUZYJWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3S2/c1-7-9(13)5-15-11(10(7)12)14-4-8-6-16-2-3-17-8/h5,8H,2-4,6,13H2,1H3,(H,14,15).
What are the key properties of 3-bromo-2-N-(1,4-dithian-2-ylmethyl)-4-methylpyridine-2,5-diamine?
3-bromo-2-N-(1,4-dithian-2-ylmethyl)-4-methylpyridine-2,5-diamine has a molecular weight of 334.31 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-N-(1,4-dithian-2-ylmethyl)-4-methylpyridine-2,5-diamine is sourced from PubChem (CID 113489304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).