3-[2-(4-bromophenyl)ethylamino]propane-1-thiol

C11H16BrNS — CID 115225083

IUPAC3-[2-(4-bromophenyl)ethylamino]propane-1-thiol
SMILESSCCCNCCc1ccc(Br)cc1
InChIInChI=1S/C11H16BrNS/c12-11-4-2-10(3-5-11)6-8-13-7-1-9-14/h2-5,13-14H,1,6-9H2
InChIKeyAODSWVNJVCNYCM-UHFFFAOYSA-N
MW274.23 g/mol
LogP2.90
Rot. Bonds6

About 3-[2-(4-bromophenyl)ethylamino]propane-1-thiol

3-[2-(4-bromophenyl)ethylamino]propane-1-thiol (PubChem CID 115225083) has the molecular formula C11H16BrNS and a molecular weight of 274.23 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)ethylamino]propane-1-thiol.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)ethylamino]propane-1-thiol
PubChem CID115225083
Molecular FormulaC11H16BrNS
Molecular Weight274.23 g/mol
Exact Mass273.02
IUPAC Name3-[2-(4-bromophenyl)ethylamino]propane-1-thiol
SMILESSCCCNCCc1ccc(Br)cc1
InChIInChI=1S/C11H16BrNS/c12-11-4-2-10(3-5-11)6-8-13-7-1-9-14/h2-5,13-14H,1,6-9H2
InChIKeyAODSWVNJVCNYCM-UHFFFAOYSA-N
XLogP2.90
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(p-Bromophenyl)thiazolidine
CID 2771064
p-Bromophenethylamine
CID 533915
2-(2-bromophenyl)-N-methylethanamine
CID 11964124
[2-(4-Bromophenyl)ethyl](methyl)amine
CID 18367556
[2-(4-Bromo-phenyl)-1-methyl-ethyl]-(3-phenyl-propyl)-amine
CID 15061898
N-(2-((bis(4-bromophenyl)methyl)thio)ethyl)-3-phenylpropan-1-amine
CID 76336376
Benzenemethanamine, 4-bromo-N-butyl-
CID 485403
Ethanethiol, 2-phenethylamino-
CID 96656
N-(4-bromobenzyl)prop-2-en-1-amine
CID 4717878
1-(4-Bromophenyl)-2-(ethylamino)-2-methylpropyl hydrodisulfide
CID 313361
N-[2-(3-Bromophenyl)ethyl]-N-methylamine
CID 44578545
4-(4-Bromophenyl)-1,2,3,6-tetrahydropyridine hydrochloride
CID 53407847

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)ethylamino]propane-1-thiol?
The IUPAC name of 3-[2-(4-bromophenyl)ethylamino]propane-1-thiol (CID 115225083) is 3-[2-(4-bromophenyl)ethylamino]propane-1-thiol.
What is the SMILES notation for 3-[2-(4-bromophenyl)ethylamino]propane-1-thiol?
The canonical SMILES for 3-[2-(4-bromophenyl)ethylamino]propane-1-thiol is SCCCNCCc1ccc(Br)cc1.
What is the InChIKey of 3-[2-(4-bromophenyl)ethylamino]propane-1-thiol?
The InChIKey is AODSWVNJVCNYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNS/c12-11-4-2-10(3-5-11)6-8-13-7-1-9-14/h2-5,13-14H,1,6-9H2.
What are the key properties of 3-[2-(4-bromophenyl)ethylamino]propane-1-thiol?
3-[2-(4-bromophenyl)ethylamino]propane-1-thiol has a molecular weight of 274.23 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)ethylamino]propane-1-thiol is sourced from PubChem (CID 115225083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).