2-(3-bromophenyl)sulfanyl-1-(2-ethylpyrazol-3-yl)ethanamine

C13H16BrN3S — CID 66159604

IUPAC2-(3-bromophenyl)sulfanyl-1-(2-ethylpyrazol-3-yl)ethanamine
SMILESCCn1nccc1C(N)CSc1cccc(Br)c1
InChIInChI=1S/C13H16BrN3S/c1-2-17-13(6-7-16-17)12(15)9-18-11-5-3-4-10(14)8-11/h3-8,12H,2,9,15H2,1H3
InChIKeySPXNAMAAJQHOLA-UHFFFAOYSA-N
MW326.26 g/mol
LogP3.46
Rot. Bonds5

About 2-(3-bromophenyl)sulfanyl-1-(2-ethylpyrazol-3-yl)ethanamine

2-(3-bromophenyl)sulfanyl-1-(2-ethylpyrazol-3-yl)ethanamine (PubChem CID 66159604) has the molecular formula C13H16BrN3S and a molecular weight of 326.26 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfanyl-1-(2-ethylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfanyl-1-(2-ethylpyrazol-3-yl)ethanamine
PubChem CID66159604
Molecular FormulaC13H16BrN3S
Molecular Weight326.26 g/mol
Exact Mass325.02
IUPAC Name2-(3-bromophenyl)sulfanyl-1-(2-ethylpyrazol-3-yl)ethanamine
SMILESCCn1nccc1C(N)CSc1cccc(Br)c1
InChIInChI=1S/C13H16BrN3S/c1-2-17-13(6-7-16-17)12(15)9-18-11-5-3-4-10(14)8-11/h3-8,12H,2,9,15H2,1H3
InChIKeySPXNAMAAJQHOLA-UHFFFAOYSA-N
XLogP3.46
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-bromophenyl)sulfanyl-1-(2-ethylpyrazol-3-yl)ethyl]hydrazine
CID 105238409
(3-bromophenyl)-(2-ethylpyrazol-3-yl)methanamine
CID 63977430
2-(3-bromophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine
CID 114688248
2-(2-chlorophenyl)sulfanyl-1-(2-ethylpyrazol-3-yl)ethanamine
CID 66142205
2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethanamine
CID 66161180
2-(3-bromophenyl)sulfanyl-1-(4-chloro-1-methylpyrazol-5-yl)ethanamine
CID 114656341
2-(3-bromophenyl)sulfanyl-1-(furan-3-yl)ethanamine
CID 66160002
2-(3-bromophenyl)sulfanyl-1-(4-methoxy-1-propylpyrazol-5-yl)ethanamine
CID 114656350
1-(2-ethylpyrazol-3-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine
CID 66071865
2-(3-bromophenyl)sulfanyl-1-(2,6-difluorophenyl)ethanamine
CID 66161377
2-(3-bromophenyl)sulfanyl-1-(2,5-dichlorophenyl)ethanamine
CID 66159806
2-(3-bromophenyl)sulfanyl-1-(2,4-dimethylphenyl)ethanamine
CID 64634951

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfanyl-1-(2-ethylpyrazol-3-yl)ethanamine?
The IUPAC name of 2-(3-bromophenyl)sulfanyl-1-(2-ethylpyrazol-3-yl)ethanamine (CID 66159604) is 2-(3-bromophenyl)sulfanyl-1-(2-ethylpyrazol-3-yl)ethanamine.
What is the SMILES notation for 2-(3-bromophenyl)sulfanyl-1-(2-ethylpyrazol-3-yl)ethanamine?
The canonical SMILES for 2-(3-bromophenyl)sulfanyl-1-(2-ethylpyrazol-3-yl)ethanamine is CCn1nccc1C(N)CSc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)sulfanyl-1-(2-ethylpyrazol-3-yl)ethanamine?
The InChIKey is SPXNAMAAJQHOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3S/c1-2-17-13(6-7-16-17)12(15)9-18-11-5-3-4-10(14)8-11/h3-8,12H,2,9,15H2,1H3.
What are the key properties of 2-(3-bromophenyl)sulfanyl-1-(2-ethylpyrazol-3-yl)ethanamine?
2-(3-bromophenyl)sulfanyl-1-(2-ethylpyrazol-3-yl)ethanamine has a molecular weight of 326.26 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)sulfanyl-1-(2-ethylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 66159604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).