4-bromo-2-(1-methylpyrazol-4-yl)sulfanylaniline

C10H10BrN3S — CID 65342219

IUPAC4-bromo-2-(1-methylpyrazol-4-yl)sulfanylaniline
SMILESCn1cc(Sc2cc(Br)ccc2N)cn1
InChIInChI=1S/C10H10BrN3S/c1-14-6-8(5-13-14)15-10-4-7(11)2-3-9(10)12/h2-6H,12H2,1H3
InChIKeyFPOALTLNUONNBG-UHFFFAOYSA-N
MW284.18 g/mol
LogP2.92
Rot. Bonds2

About 4-bromo-2-(1-methylpyrazol-4-yl)sulfanylaniline

4-bromo-2-(1-methylpyrazol-4-yl)sulfanylaniline (PubChem CID 65342219) has the molecular formula C10H10BrN3S and a molecular weight of 284.18 g/mol. Its IUPAC name is 4-bromo-2-(1-methylpyrazol-4-yl)sulfanylaniline.

Molecular Properties

Compound Name4-bromo-2-(1-methylpyrazol-4-yl)sulfanylaniline
PubChem CID65342219
Molecular FormulaC10H10BrN3S
Molecular Weight284.18 g/mol
Exact Mass282.98
IUPAC Name4-bromo-2-(1-methylpyrazol-4-yl)sulfanylaniline
SMILESCn1cc(Sc2cc(Br)ccc2N)cn1
InChIInChI=1S/C10H10BrN3S/c1-14-6-8(5-13-14)15-10-4-7(11)2-3-9(10)12/h2-6H,12H2,1H3
InChIKeyFPOALTLNUONNBG-UHFFFAOYSA-N
XLogP2.92
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.18
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol
CID 82973683
[5-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methanamine
CID 114893842
4-bromo-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile
CID 114905007
N-[[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine
CID 63812720
4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]aniline
CID 103003195
5-chloro-2-(1-methylpyrazol-4-yl)sulfanylaniline
CID 61384655
5-fluoro-4-methoxy-2-(1-methylpyrazol-4-yl)sulfanylaniline
CID 63600024
4-(1-methylpyrazol-4-yl)sulfanylaniline
CID 61384658
4-bromo-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)aniline
CID 65342711
S-(1-methylpyrazol-4-yl)thiohydroxylamine
CID 134606246
2-bromo-N'-hydroxy-6-(1-methylpyrazol-4-yl)sulfanylbenzenecarboximidamide
CID 114884308
6-methoxy-2-(1-methylpyrazol-4-yl)sulfanylpyridin-3-amine
CID 115321381

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1-methylpyrazol-4-yl)sulfanylaniline?
The IUPAC name of 4-bromo-2-(1-methylpyrazol-4-yl)sulfanylaniline (CID 65342219) is 4-bromo-2-(1-methylpyrazol-4-yl)sulfanylaniline.
What is the SMILES notation for 4-bromo-2-(1-methylpyrazol-4-yl)sulfanylaniline?
The canonical SMILES for 4-bromo-2-(1-methylpyrazol-4-yl)sulfanylaniline is Cn1cc(Sc2cc(Br)ccc2N)cn1.
What is the InChIKey of 4-bromo-2-(1-methylpyrazol-4-yl)sulfanylaniline?
The InChIKey is FPOALTLNUONNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3S/c1-14-6-8(5-13-14)15-10-4-7(11)2-3-9(10)12/h2-6H,12H2,1H3.
What are the key properties of 4-bromo-2-(1-methylpyrazol-4-yl)sulfanylaniline?
4-bromo-2-(1-methylpyrazol-4-yl)sulfanylaniline has a molecular weight of 284.18 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1-methylpyrazol-4-yl)sulfanylaniline is sourced from PubChem (CID 65342219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).