3-(4-bromophenyl)thian-4-amine

C11H14BrNS — CID 84809782

IUPAC3-(4-bromophenyl)thian-4-amine
SMILESNC1CCSCC1c1ccc(Br)cc1
InChIInChI=1S/C11H14BrNS/c12-9-3-1-8(2-4-9)10-7-14-6-5-11(10)13/h1-4,10-11H,5-7,13H2
InChIKeyYLCDZYAXSJAZRR-UHFFFAOYSA-N
MW272.21 g/mol
LogP3.00
Rot. Bonds1

About 3-(4-bromophenyl)thian-4-amine

3-(4-bromophenyl)thian-4-amine (PubChem CID 84809782) has the molecular formula C11H14BrNS and a molecular weight of 272.21 g/mol. Its IUPAC name is 3-(4-bromophenyl)thian-4-amine.

Molecular Properties

Compound Name3-(4-bromophenyl)thian-4-amine
PubChem CID84809782
Molecular FormulaC11H14BrNS
Molecular Weight272.21 g/mol
Exact Mass271.00
IUPAC Name3-(4-bromophenyl)thian-4-amine
SMILESNC1CCSCC1c1ccc(Br)cc1
InChIInChI=1S/C11H14BrNS/c12-9-3-1-8(2-4-9)10-7-14-6-5-11(10)13/h1-4,10-11H,5-7,13H2
InChIKeyYLCDZYAXSJAZRR-UHFFFAOYSA-N
XLogP3.00
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)thian-4-amine?
The IUPAC name of 3-(4-bromophenyl)thian-4-amine (CID 84809782) is 3-(4-bromophenyl)thian-4-amine.
What is the SMILES notation for 3-(4-bromophenyl)thian-4-amine?
The canonical SMILES for 3-(4-bromophenyl)thian-4-amine is NC1CCSCC1c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)thian-4-amine?
The InChIKey is YLCDZYAXSJAZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNS/c12-9-3-1-8(2-4-9)10-7-14-6-5-11(10)13/h1-4,10-11H,5-7,13H2.
What are the key properties of 3-(4-bromophenyl)thian-4-amine?
3-(4-bromophenyl)thian-4-amine has a molecular weight of 272.21 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)thian-4-amine is sourced from PubChem (CID 84809782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).