1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-3-yl)propan-2-amine

C13H16BrN3S — CID 82876943

IUPAC1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-3-yl)propan-2-amine
SMILESCn1ccc(CC(N)CSc2cccc(Br)c2)n1
InChIInChI=1S/C13H16BrN3S/c1-17-6-5-12(16-17)8-11(15)9-18-13-4-2-3-10(14)7-13/h2-7,11H,8-9,15H2,1H3
InChIKeyGIAOPVKFHXXLIT-UHFFFAOYSA-N
MW326.26 g/mol
LogP2.84
Rot. Bonds5

About 1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-3-yl)propan-2-amine

1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-3-yl)propan-2-amine (PubChem CID 82876943) has the molecular formula C13H16BrN3S and a molecular weight of 326.26 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-3-yl)propan-2-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-3-yl)propan-2-amine
PubChem CID82876943
Molecular FormulaC13H16BrN3S
Molecular Weight326.26 g/mol
Exact Mass325.02
IUPAC Name1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-3-yl)propan-2-amine
SMILESCn1ccc(CC(N)CSc2cccc(Br)c2)n1
InChIInChI=1S/C13H16BrN3S/c1-17-6-5-12(16-17)8-11(15)9-18-13-4-2-3-10(14)7-13/h2-7,11H,8-9,15H2,1H3
InChIKeyGIAOPVKFHXXLIT-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromophenyl)sulfanyl-3-(1-propan-2-ylpyrazol-3-yl)propan-2-amine
CID 66160983
1-(2-bromophenyl)sulfanyl-3-(1-methylpyrazol-3-yl)propan-2-amine
CID 82876530
1-(3-bromophenyl)sulfanylundecan-2-amine
CID 66161373
1-(3-bromophenyl)sulfanyl-3-(3,4-dimethylphenyl)propan-2-amine
CID 66160000
1-(3-bromophenyl)sulfanyl-3-(5-bromo-3-pyridinyl)propan-2-amine
CID 104802808
1-(1-butan-2-ylpyrazol-3-yl)-3-(3-fluorophenyl)sulfanylpropan-2-amine
CID 66072725
1-(3-bromophenyl)sulfanyl-5-methoxypentan-2-amine
CID 114856105
2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethanamine
CID 66161180
1-(3-bromophenyl)sulfanylhex-5-yn-2-amine
CID 66159023
1-(3-bromophenyl)sulfanyl-3-thiophen-3-ylpropan-2-amine
CID 66159414
1-(3-methylphenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-amine
CID 107049671
N-[2-(3-bromophenyl)-3-(1-methylpyrazol-3-yl)propyl]-2-methylpropan-2-amine
CID 82870237

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-3-yl)propan-2-amine?
The IUPAC name of 1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-3-yl)propan-2-amine (CID 82876943) is 1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-3-yl)propan-2-amine.
What is the SMILES notation for 1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-3-yl)propan-2-amine?
The canonical SMILES for 1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-3-yl)propan-2-amine is Cn1ccc(CC(N)CSc2cccc(Br)c2)n1.
What is the InChIKey of 1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-3-yl)propan-2-amine?
The InChIKey is GIAOPVKFHXXLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3S/c1-17-6-5-12(16-17)8-11(15)9-18-13-4-2-3-10(14)7-13/h2-7,11H,8-9,15H2,1H3.
What are the key properties of 1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-3-yl)propan-2-amine?
1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-3-yl)propan-2-amine has a molecular weight of 326.26 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-3-yl)propan-2-amine is sourced from PubChem (CID 82876943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).