N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylthian-3-amine

C13H15BrF3NS — CID 79957823

IUPACN-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylthian-3-amine
SMILESCC1SCCCC1Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H15BrF3NS/c1-8-12(3-2-6-19-8)18-9-4-5-11(14)10(7-9)13(15,16)17/h4-5,7-8,12,18H,2-3,6H2,1H3
InChIKeyAFTLDKALYVFQAT-UHFFFAOYSA-N
MW354.24 g/mol
LogP5.16
Rot. Bonds2

About N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylthian-3-amine

N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylthian-3-amine (PubChem CID 79957823) has the molecular formula C13H15BrF3NS and a molecular weight of 354.24 g/mol. Its IUPAC name is N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylthian-3-amine.

Molecular Properties

Compound NameN-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylthian-3-amine
PubChem CID79957823
Molecular FormulaC13H15BrF3NS
Molecular Weight354.24 g/mol
Exact Mass353.01
IUPAC NameN-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylthian-3-amine
SMILESCC1SCCCC1Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H15BrF3NS/c1-8-12(3-2-6-19-8)18-9-4-5-11(14)10(7-9)13(15,16)17/h4-5,7-8,12,18H,2-3,6H2,1H3
InChIKeyAFTLDKALYVFQAT-UHFFFAOYSA-N
XLogP5.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.24
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylthian-3-amine?
The IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylthian-3-amine (CID 79957823) is N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylthian-3-amine.
What is the SMILES notation for N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylthian-3-amine?
The canonical SMILES for N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylthian-3-amine is CC1SCCCC1Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylthian-3-amine?
The InChIKey is AFTLDKALYVFQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NS/c1-8-12(3-2-6-19-8)18-9-4-5-11(14)10(7-9)13(15,16)17/h4-5,7-8,12,18H,2-3,6H2,1H3.
What are the key properties of N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylthian-3-amine?
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylthian-3-amine has a molecular weight of 354.24 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylthian-3-amine is sourced from PubChem (CID 79957823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).