3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-2-methylthian-3-amine

C13H18BrFN2S — CID 104776279

IUPAC3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-2-methylthian-3-amine
SMILESCC1SCCCC1(CN)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C13H18BrFN2S/c1-9-13(8-16,5-2-6-18-9)17-10-3-4-12(15)11(14)7-10/h3-4,7,9,17H,2,5-6,8,16H2,1H3
InChIKeyCWQOOUIBJYTPEC-UHFFFAOYSA-N
MW333.27 g/mol
LogP3.61
Rot. Bonds3

About 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-2-methylthian-3-amine

3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-2-methylthian-3-amine (PubChem CID 104776279) has the molecular formula C13H18BrFN2S and a molecular weight of 333.27 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-2-methylthian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-2-methylthian-3-amine
PubChem CID104776279
Molecular FormulaC13H18BrFN2S
Molecular Weight333.27 g/mol
Exact Mass332.04
IUPAC Name3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-2-methylthian-3-amine
SMILESCC1SCCCC1(CN)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C13H18BrFN2S/c1-9-13(8-16,5-2-6-18-9)17-10-3-4-12(15)11(14)7-10/h3-4,7,9,17H,2,5-6,8,16H2,1H3
InChIKeyCWQOOUIBJYTPEC-UHFFFAOYSA-N
XLogP3.61
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-fluoro-N-(3-methylsulfanylpropyl)aniline
CID 28614065
2-bromo-4-fluoro-N-(3-methylsulfanylpropyl)aniline
CID 28938776
N-(4-bromo-2-fluorophenyl)thian-4-amine
CID 43511264
N-(2-bromo-4-fluorophenyl)thian-4-amine
CID 43511366
N-(5-bromo-2-fluorophenyl)thian-4-amine
CID 43555181
5-bromo-2-fluoro-N-(3-methylsulfanylpropyl)aniline
CID 43555252
N-(5-bromo-2-fluorophenyl)thiolan-3-amine
CID 43555451
3-bromo-N-[2-(2-fluorophenyl)sulfanylethyl]aniline
CID 55027540
N-(5-bromo-2-fluorophenyl)-1-oxothian-4-amine
CID 61565464
5-bromo-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 62654350
N-(5-bromo-2-fluorophenyl)thian-3-amine
CID 62871066
N-(4-bromo-2-fluorophenyl)thian-3-amine
CID 62873422

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-2-methylthian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-2-methylthian-3-amine (CID 104776279) is 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-2-methylthian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-2-methylthian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-2-methylthian-3-amine is CC1SCCCC1(CN)Nc1ccc(F)c(Br)c1.
What is the InChIKey of 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-2-methylthian-3-amine?
The InChIKey is CWQOOUIBJYTPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2S/c1-9-13(8-16,5-2-6-18-9)17-10-3-4-12(15)11(14)7-10/h3-4,7,9,17H,2,5-6,8,16H2,1H3.
What are the key properties of 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-2-methylthian-3-amine?
3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-2-methylthian-3-amine has a molecular weight of 333.27 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-2-methylthian-3-amine is sourced from PubChem (CID 104776279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).