2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylaniline

C12H11BrN2S — CID 115551300

IUPAC2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylaniline
SMILESCc1cccc(N)c1Sc1ccc(Br)cn1
InChIInChI=1S/C12H11BrN2S/c1-8-3-2-4-10(14)12(8)16-11-6-5-9(13)7-15-11/h2-7H,14H2,1H3
InChIKeyPUBSQDPELOLRNU-UHFFFAOYSA-N
MW295.21 g/mol
LogP3.89
Rot. Bonds2

About 2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylaniline

2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylaniline (PubChem CID 115551300) has the molecular formula C12H11BrN2S and a molecular weight of 295.21 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylaniline.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylaniline
PubChem CID115551300
Molecular FormulaC12H11BrN2S
Molecular Weight295.21 g/mol
Exact Mass293.98
IUPAC Name2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylaniline
SMILESCc1cccc(N)c1Sc1ccc(Br)cn1
InChIInChI=1S/C12H11BrN2S/c1-8-3-2-4-10(14)12(8)16-11-6-5-9(13)7-15-11/h2-7H,14H2,1H3
InChIKeyPUBSQDPELOLRNU-UHFFFAOYSA-N
XLogP3.89
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylbenzoic acid
CID 107112697
3-methyl-2-pyridin-2-ylsulfanylaniline
CID 115551231
2-[(5-bromo-2-pyridinyl)sulfanyl]-5-methylpyridin-4-amine
CID 83270139
4-[(5-bromo-2-pyridinyl)sulfanyl]pyridin-3-amine
CID 62112804
5-bromo-2-(4-methylphenyl)sulfanylpyridine
CID 55219804
3-bromo-8-[(5-bromo-2-pyridinyl)sulfanyl]quinolin-5-amine
CID 106950003
(1R)-1-[2-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanamine
CID 78992842
S-(5-bromo-2-pyridinyl)thiohydroxylamine
CID 177140372
1-[6-[(5-bromo-2-pyridinyl)sulfanyl]-3-pyridinyl]propan-2-amine
CID 80643952
1-[2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone
CID 113433119
2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(2-methylphenyl)ethanamine
CID 64630643
2-amino-N-(5-bromo-2-pyridinyl)-6-methylbenzamide
CID 28893236

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylaniline?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylaniline (CID 115551300) is 2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylaniline.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylaniline?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylaniline is Cc1cccc(N)c1Sc1ccc(Br)cn1.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylaniline?
The InChIKey is PUBSQDPELOLRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2S/c1-8-3-2-4-10(14)12(8)16-11-6-5-9(13)7-15-11/h2-7H,14H2,1H3.
What are the key properties of 2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylaniline?
2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylaniline has a molecular weight of 295.21 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)sulfanyl]-3-methylaniline is sourced from PubChem (CID 115551300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).