3-bromo-N-(2-phenylsulfanylethyl)pyridin-2-amine

C13H13BrN2S — CID 61375421

IUPAC3-bromo-N-(2-phenylsulfanylethyl)pyridin-2-amine
SMILESBrc1cccnc1NCCSc1ccccc1
InChIInChI=1S/C13H13BrN2S/c14-12-7-4-8-15-13(12)16-9-10-17-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,15,16)
InChIKeyOFKLCDGCSMREFA-UHFFFAOYSA-N
MW309.23 g/mol
LogP4.05
Rot. Bonds5

About 3-bromo-N-(2-phenylsulfanylethyl)pyridin-2-amine

3-bromo-N-(2-phenylsulfanylethyl)pyridin-2-amine (PubChem CID 61375421) has the molecular formula C13H13BrN2S and a molecular weight of 309.23 g/mol. Its IUPAC name is 3-bromo-N-(2-phenylsulfanylethyl)pyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-(2-phenylsulfanylethyl)pyridin-2-amine
PubChem CID61375421
Molecular FormulaC13H13BrN2S
Molecular Weight309.23 g/mol
Exact Mass308.00
IUPAC Name3-bromo-N-(2-phenylsulfanylethyl)pyridin-2-amine
SMILESBrc1cccnc1NCCSc1ccccc1
InChIInChI=1S/C13H13BrN2S/c14-12-7-4-8-15-13(12)16-9-10-17-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,15,16)
InChIKeyOFKLCDGCSMREFA-UHFFFAOYSA-N
XLogP4.05
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.23
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-bromo-N-(2-phenylsulfanylethyl)pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-N-(2-phenylsulfanylethyl)pyrazine-2,3-diamine
CID 113228928
2-[(3-bromo-2-pyridinyl)amino]ethanol
CID 61374645
N-benzyl-3-bromopyridin-2-amine
CID 11708714
3-bromo-N-(3-chloropropyl)pyridin-2-amine
CID 65029830
3-bromo-N-(4-chlorobutyl)pyridin-2-amine
CID 86240809
1-methyl-3-(2-phenylsulfanylethylamino)pyrazin-2-one
CID 55130602
2-nitro-N-(2-phenylsulfanylethyl)pyridin-3-amine
CID 115585673
1-ethyl-3-(2-phenylsulfanylethylamino)pyrazin-2-one
CID 62939167
N'-(3-bromo-2-pyridinyl)hexane-1,6-diamine
CID 107845203
2-phenylsulfanyl-N-(pyrimidin-2-ylmethyl)ethanamine
CID 62698407
2,5-dibromo-N-(2-phenylsulfanylethyl)aniline
CID 79222849
N'-(3-bromo-2-pyridinyl)-N-cyclopropylethane-1,2-diamine
CID 62664309

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-phenylsulfanylethyl)pyridin-2-amine?
The IUPAC name of 3-bromo-N-(2-phenylsulfanylethyl)pyridin-2-amine (CID 61375421) is 3-bromo-N-(2-phenylsulfanylethyl)pyridin-2-amine.
What is the SMILES notation for 3-bromo-N-(2-phenylsulfanylethyl)pyridin-2-amine?
The canonical SMILES for 3-bromo-N-(2-phenylsulfanylethyl)pyridin-2-amine is Brc1cccnc1NCCSc1ccccc1.
What is the InChIKey of 3-bromo-N-(2-phenylsulfanylethyl)pyridin-2-amine?
The InChIKey is OFKLCDGCSMREFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2S/c14-12-7-4-8-15-13(12)16-9-10-17-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,15,16).
What are the key properties of 3-bromo-N-(2-phenylsulfanylethyl)pyridin-2-amine?
3-bromo-N-(2-phenylsulfanylethyl)pyridin-2-amine has a molecular weight of 309.23 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-phenylsulfanylethyl)pyridin-2-amine is sourced from PubChem (CID 61375421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).