1-(4-bromo-1-methylpyrazol-5-yl)-2-(4-bromophenyl)sulfanylethanamine

C12H13Br2N3S — CID 114656014

IUPAC1-(4-bromo-1-methylpyrazol-5-yl)-2-(4-bromophenyl)sulfanylethanamine
SMILESCn1ncc(Br)c1C(N)CSc1ccc(Br)cc1
InChIInChI=1S/C12H13Br2N3S/c1-17-12(10(14)6-16-17)11(15)7-18-9-4-2-8(13)3-5-9/h2-6,11H,7,15H2,1H3
InChIKeyLASKDMITQNTYFD-UHFFFAOYSA-N
MW391.13 g/mol
LogP3.74
Rot. Bonds4

About 1-(4-bromo-1-methylpyrazol-5-yl)-2-(4-bromophenyl)sulfanylethanamine

1-(4-bromo-1-methylpyrazol-5-yl)-2-(4-bromophenyl)sulfanylethanamine (PubChem CID 114656014) has the molecular formula C12H13Br2N3S and a molecular weight of 391.13 g/mol. Its IUPAC name is 1-(4-bromo-1-methylpyrazol-5-yl)-2-(4-bromophenyl)sulfanylethanamine.

Molecular Properties

Compound Name1-(4-bromo-1-methylpyrazol-5-yl)-2-(4-bromophenyl)sulfanylethanamine
PubChem CID114656014
Molecular FormulaC12H13Br2N3S
Molecular Weight391.13 g/mol
Exact Mass388.92
IUPAC Name1-(4-bromo-1-methylpyrazol-5-yl)-2-(4-bromophenyl)sulfanylethanamine
SMILESCn1ncc(Br)c1C(N)CSc1ccc(Br)cc1
InChIInChI=1S/C12H13Br2N3S/c1-17-12(10(14)6-16-17)11(15)7-18-9-4-2-8(13)3-5-9/h2-6,11H,7,15H2,1H3
InChIKeyLASKDMITQNTYFD-UHFFFAOYSA-N
XLogP3.74
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.13
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1-methylpyrazol-5-yl)-2-(4-bromophenyl)sulfanyl-N-methylethanamine
CID 114656027
1-(4-bromo-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylethanol
CID 114644295
2-(4-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanamine
CID 114656012
2-(3-bromophenyl)sulfanyl-1-(4-chloro-1-methylpyrazol-5-yl)ethanamine
CID 114656341
1-(4-bromo-1-methylpyrazol-5-yl)-4-methylpentan-1-amine
CID 114648705
[(4-bromo-1-methylpyrazol-5-yl)-(4-bromophenyl)methyl]hydrazine
CID 105192475
1-(4-bromo-1-methylpyrazol-5-yl)-2-(3-bromophenyl)sulfanyl-N-methylethanamine
CID 114656359
3-amino-3-(4-bromo-1-methylpyrazol-5-yl)propanamide
CID 130586350
(3R)-3-amino-3-(4-bromo-1-methylpyrazol-5-yl)propanamide
CID 130586349
1-(4-bromo-1-methylpyrazol-5-yl)-N',N'-dimethylpropane-1,3-diamine
CID 114659465
(2S)-1-(4-bromophenyl)sulfanylpropan-2-amine
CID 95457418
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(3-chlorophenyl)sulfanylethanamine
CID 114656252

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-2-(4-bromophenyl)sulfanylethanamine?
The IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-2-(4-bromophenyl)sulfanylethanamine (CID 114656014) is 1-(4-bromo-1-methylpyrazol-5-yl)-2-(4-bromophenyl)sulfanylethanamine.
What is the SMILES notation for 1-(4-bromo-1-methylpyrazol-5-yl)-2-(4-bromophenyl)sulfanylethanamine?
The canonical SMILES for 1-(4-bromo-1-methylpyrazol-5-yl)-2-(4-bromophenyl)sulfanylethanamine is Cn1ncc(Br)c1C(N)CSc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromo-1-methylpyrazol-5-yl)-2-(4-bromophenyl)sulfanylethanamine?
The InChIKey is LASKDMITQNTYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2N3S/c1-17-12(10(14)6-16-17)11(15)7-18-9-4-2-8(13)3-5-9/h2-6,11H,7,15H2,1H3.
What are the key properties of 1-(4-bromo-1-methylpyrazol-5-yl)-2-(4-bromophenyl)sulfanylethanamine?
1-(4-bromo-1-methylpyrazol-5-yl)-2-(4-bromophenyl)sulfanylethanamine has a molecular weight of 391.13 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-methylpyrazol-5-yl)-2-(4-bromophenyl)sulfanylethanamine is sourced from PubChem (CID 114656014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).