2-(3-bromophenyl)sulfanyl-1-(4-chloro-1-methylpyrazol-5-yl)ethanamine

C12H13BrClN3S — CID 114656341

IUPAC2-(3-bromophenyl)sulfanyl-1-(4-chloro-1-methylpyrazol-5-yl)ethanamine
SMILESCn1ncc(Cl)c1C(N)CSc1cccc(Br)c1
InChIInChI=1S/C12H13BrClN3S/c1-17-12(10(14)6-16-17)11(15)7-18-9-4-2-3-8(13)5-9/h2-6,11H,7,15H2,1H3
InChIKeyGBADMRMEYZTZCD-UHFFFAOYSA-N
MW346.68 g/mol
LogP3.63
Rot. Bonds4

About 2-(3-bromophenyl)sulfanyl-1-(4-chloro-1-methylpyrazol-5-yl)ethanamine

2-(3-bromophenyl)sulfanyl-1-(4-chloro-1-methylpyrazol-5-yl)ethanamine (PubChem CID 114656341) has the molecular formula C12H13BrClN3S and a molecular weight of 346.68 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfanyl-1-(4-chloro-1-methylpyrazol-5-yl)ethanamine.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfanyl-1-(4-chloro-1-methylpyrazol-5-yl)ethanamine
PubChem CID114656341
Molecular FormulaC12H13BrClN3S
Molecular Weight346.68 g/mol
Exact Mass344.97
IUPAC Name2-(3-bromophenyl)sulfanyl-1-(4-chloro-1-methylpyrazol-5-yl)ethanamine
SMILESCn1ncc(Cl)c1C(N)CSc1cccc(Br)c1
InChIInChI=1S/C12H13BrClN3S/c1-17-12(10(14)6-16-17)11(15)7-18-9-4-2-3-8(13)5-9/h2-6,11H,7,15H2,1H3
InChIKeyGBADMRMEYZTZCD-UHFFFAOYSA-N
XLogP3.63
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.68
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-bromophenyl)-(4-chloro-1-methylpyrazol-5-yl)methanamine
CID 114646653
2-(3-bromophenyl)sulfanyl-1-(4-methoxy-1-propylpyrazol-5-yl)ethanamine
CID 114656350
1-(4-bromo-1-methylpyrazol-5-yl)-2-(3-bromophenyl)sulfanyl-N-methylethanamine
CID 114656359
2-(3-bromophenyl)sulfanyl-1-(2-ethylpyrazol-3-yl)ethanamine
CID 66159604
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3-chlorophenyl)sulfanylethanamine
CID 114656257
1-(4-bromo-1-methylpyrazol-5-yl)-2-(4-bromophenyl)sulfanylethanamine
CID 114656014
2-(3-bromophenyl)sulfanyl-1-(2,5-dichlorophenyl)ethanamine
CID 66159806
1-(4-chloro-1-methylpyrazol-5-yl)-2-ethylsulfanylethanamine
CID 114653440
2-(3-bromophenyl)sulfanyl-1-(4-chloro-3-methoxyphenyl)ethanamine
CID 79699921
2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethanamine
CID 66161180
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(3-chlorophenyl)sulfanylethanamine
CID 114656252
2-(3-bromophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine
CID 114688248

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfanyl-1-(4-chloro-1-methylpyrazol-5-yl)ethanamine?
The IUPAC name of 2-(3-bromophenyl)sulfanyl-1-(4-chloro-1-methylpyrazol-5-yl)ethanamine (CID 114656341) is 2-(3-bromophenyl)sulfanyl-1-(4-chloro-1-methylpyrazol-5-yl)ethanamine.
What is the SMILES notation for 2-(3-bromophenyl)sulfanyl-1-(4-chloro-1-methylpyrazol-5-yl)ethanamine?
The canonical SMILES for 2-(3-bromophenyl)sulfanyl-1-(4-chloro-1-methylpyrazol-5-yl)ethanamine is Cn1ncc(Cl)c1C(N)CSc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)sulfanyl-1-(4-chloro-1-methylpyrazol-5-yl)ethanamine?
The InChIKey is GBADMRMEYZTZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3S/c1-17-12(10(14)6-16-17)11(15)7-18-9-4-2-3-8(13)5-9/h2-6,11H,7,15H2,1H3.
What are the key properties of 2-(3-bromophenyl)sulfanyl-1-(4-chloro-1-methylpyrazol-5-yl)ethanamine?
2-(3-bromophenyl)sulfanyl-1-(4-chloro-1-methylpyrazol-5-yl)ethanamine has a molecular weight of 346.68 g/mol, XLogP of 3.63, 4 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-(4-chloro-1-methylpyrazol-5-yl)ethanamine is sourced from PubChem (CID 114656341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).