N-(3-bromophenyl)sulfanyl-1-pyridin-4-ylmethanamine

C12H11BrN2S — CID 144614917

IUPACN-(3-bromophenyl)sulfanyl-1-pyridin-4-ylmethanamine
SMILESBrc1cccc(SNCc2ccncc2)c1
InChIInChI=1S/C12H11BrN2S/c13-11-2-1-3-12(8-11)16-15-9-10-4-6-14-7-5-10/h1-8,15H,9H2
InChIKeyBYXHICHKUXZOAH-UHFFFAOYSA-N
MW295.21 g/mol
LogP3.64
Rot. Bonds4

About N-(3-bromophenyl)sulfanyl-1-pyridin-4-ylmethanamine

N-(3-bromophenyl)sulfanyl-1-pyridin-4-ylmethanamine (PubChem CID 144614917) has the molecular formula C12H11BrN2S and a molecular weight of 295.21 g/mol. Its IUPAC name is N-(3-bromophenyl)sulfanyl-1-pyridin-4-ylmethanamine.

Molecular Properties

Compound NameN-(3-bromophenyl)sulfanyl-1-pyridin-4-ylmethanamine
PubChem CID144614917
Molecular FormulaC12H11BrN2S
Molecular Weight295.21 g/mol
Exact Mass293.98
IUPAC NameN-(3-bromophenyl)sulfanyl-1-pyridin-4-ylmethanamine
SMILESBrc1cccc(SNCc2ccncc2)c1
InChIInChI=1S/C12H11BrN2S/c13-11-2-1-3-12(8-11)16-15-9-10-4-6-14-7-5-10/h1-8,15H,9H2
InChIKeyBYXHICHKUXZOAH-UHFFFAOYSA-N
XLogP3.64
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)sulfanyl-1-pyridin-4-ylmethanamine?
The IUPAC name of N-(3-bromophenyl)sulfanyl-1-pyridin-4-ylmethanamine (CID 144614917) is N-(3-bromophenyl)sulfanyl-1-pyridin-4-ylmethanamine.
What is the SMILES notation for N-(3-bromophenyl)sulfanyl-1-pyridin-4-ylmethanamine?
The canonical SMILES for N-(3-bromophenyl)sulfanyl-1-pyridin-4-ylmethanamine is Brc1cccc(SNCc2ccncc2)c1.
What is the InChIKey of N-(3-bromophenyl)sulfanyl-1-pyridin-4-ylmethanamine?
The InChIKey is BYXHICHKUXZOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2S/c13-11-2-1-3-12(8-11)16-15-9-10-4-6-14-7-5-10/h1-8,15H,9H2.
What are the key properties of N-(3-bromophenyl)sulfanyl-1-pyridin-4-ylmethanamine?
N-(3-bromophenyl)sulfanyl-1-pyridin-4-ylmethanamine has a molecular weight of 295.21 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)sulfanyl-1-pyridin-4-ylmethanamine is sourced from PubChem (CID 144614917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).