N-[2-(4-bromophenyl)propan-2-yl]thian-4-amine

C14H20BrNS — CID 43740869

IUPACN-[2-(4-bromophenyl)propan-2-yl]thian-4-amine
SMILESCC(C)(NC1CCSCC1)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNS/c1-14(2,11-3-5-12(15)6-4-11)16-13-7-9-17-10-8-13/h3-6,13,16H,7-10H2,1-2H3
InChIKeyALXOAWQKAJXWDD-UHFFFAOYSA-N
MW314.29 g/mol
LogP4.17
Rot. Bonds3

About N-[2-(4-bromophenyl)propan-2-yl]thian-4-amine

N-[2-(4-bromophenyl)propan-2-yl]thian-4-amine (PubChem CID 43740869) has the molecular formula C14H20BrNS and a molecular weight of 314.29 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)propan-2-yl]thian-4-amine.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)propan-2-yl]thian-4-amine
PubChem CID43740869
Molecular FormulaC14H20BrNS
Molecular Weight314.29 g/mol
Exact Mass313.05
IUPAC NameN-[2-(4-bromophenyl)propan-2-yl]thian-4-amine
SMILESCC(C)(NC1CCSCC1)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNS/c1-14(2,11-3-5-12(15)6-4-11)16-13-7-9-17-10-8-13/h3-6,13,16H,7-10H2,1-2H3
InChIKeyALXOAWQKAJXWDD-UHFFFAOYSA-N
XLogP4.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)propan-2-yl]thian-4-amine?
The IUPAC name of N-[2-(4-bromophenyl)propan-2-yl]thian-4-amine (CID 43740869) is N-[2-(4-bromophenyl)propan-2-yl]thian-4-amine.
What is the SMILES notation for N-[2-(4-bromophenyl)propan-2-yl]thian-4-amine?
The canonical SMILES for N-[2-(4-bromophenyl)propan-2-yl]thian-4-amine is CC(C)(NC1CCSCC1)c1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)propan-2-yl]thian-4-amine?
The InChIKey is ALXOAWQKAJXWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNS/c1-14(2,11-3-5-12(15)6-4-11)16-13-7-9-17-10-8-13/h3-6,13,16H,7-10H2,1-2H3.
What are the key properties of N-[2-(4-bromophenyl)propan-2-yl]thian-4-amine?
N-[2-(4-bromophenyl)propan-2-yl]thian-4-amine has a molecular weight of 314.29 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)propan-2-yl]thian-4-amine is sourced from PubChem (CID 43740869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).