5-bromo-4-N-[(1-methylsulfanylcyclohexyl)methyl]pyridine-3,4-diamine

C13H20BrN3S — CID 114115717

IUPAC5-bromo-4-N-[(1-methylsulfanylcyclohexyl)methyl]pyridine-3,4-diamine
SMILESCSC1(CNc2c(N)cncc2Br)CCCCC1
InChIInChI=1S/C13H20BrN3S/c1-18-13(5-3-2-4-6-13)9-17-12-10(14)7-16-8-11(12)15/h7-8H,2-6,9,15H2,1H3,(H,16,17)
InChIKeyCHBRYJLUTLJHHK-UHFFFAOYSA-N
MW330.30 g/mol
LogP3.90
Rot. Bonds4

About 5-bromo-4-N-[(1-methylsulfanylcyclohexyl)methyl]pyridine-3,4-diamine

5-bromo-4-N-[(1-methylsulfanylcyclohexyl)methyl]pyridine-3,4-diamine (PubChem CID 114115717) has the molecular formula C13H20BrN3S and a molecular weight of 330.30 g/mol. Its IUPAC name is 5-bromo-4-N-[(1-methylsulfanylcyclohexyl)methyl]pyridine-3,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-[(1-methylsulfanylcyclohexyl)methyl]pyridine-3,4-diamine
PubChem CID114115717
Molecular FormulaC13H20BrN3S
Molecular Weight330.30 g/mol
Exact Mass329.06
IUPAC Name5-bromo-4-N-[(1-methylsulfanylcyclohexyl)methyl]pyridine-3,4-diamine
SMILESCSC1(CNc2c(N)cncc2Br)CCCCC1
InChIInChI=1S/C13H20BrN3S/c1-18-13(5-3-2-4-6-13)9-17-12-10(14)7-16-8-11(12)15/h7-8H,2-6,9,15H2,1H3,(H,16,17)
InChIKeyCHBRYJLUTLJHHK-UHFFFAOYSA-N
XLogP3.90
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-[(1-methylsulfanylcyclohexyl)methyl]pyridine-3,4-diamine?
The IUPAC name of 5-bromo-4-N-[(1-methylsulfanylcyclohexyl)methyl]pyridine-3,4-diamine (CID 114115717) is 5-bromo-4-N-[(1-methylsulfanylcyclohexyl)methyl]pyridine-3,4-diamine.
What is the SMILES notation for 5-bromo-4-N-[(1-methylsulfanylcyclohexyl)methyl]pyridine-3,4-diamine?
The canonical SMILES for 5-bromo-4-N-[(1-methylsulfanylcyclohexyl)methyl]pyridine-3,4-diamine is CSC1(CNc2c(N)cncc2Br)CCCCC1.
What is the InChIKey of 5-bromo-4-N-[(1-methylsulfanylcyclohexyl)methyl]pyridine-3,4-diamine?
The InChIKey is CHBRYJLUTLJHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3S/c1-18-13(5-3-2-4-6-13)9-17-12-10(14)7-16-8-11(12)15/h7-8H,2-6,9,15H2,1H3,(H,16,17).
What are the key properties of 5-bromo-4-N-[(1-methylsulfanylcyclohexyl)methyl]pyridine-3,4-diamine?
5-bromo-4-N-[(1-methylsulfanylcyclohexyl)methyl]pyridine-3,4-diamine has a molecular weight of 330.30 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-[(1-methylsulfanylcyclohexyl)methyl]pyridine-3,4-diamine is sourced from PubChem (CID 114115717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).