3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-4,4-dimethylthian-3-amine

C14H20BrFN2S — CID 104776431

IUPAC3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-4,4-dimethylthian-3-amine
SMILESCC1(C)CCSCC1(CN)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C14H20BrFN2S/c1-13(2)5-6-19-9-14(13,8-17)18-10-3-4-12(16)11(15)7-10/h3-4,7,18H,5-6,8-9,17H2,1-2H3
InChIKeyLRWVJESLRVILRG-UHFFFAOYSA-N
MW347.30 g/mol
LogP3.86
Rot. Bonds3

About 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-4,4-dimethylthian-3-amine

3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-4,4-dimethylthian-3-amine (PubChem CID 104776431) has the molecular formula C14H20BrFN2S and a molecular weight of 347.30 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-4,4-dimethylthian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-4,4-dimethylthian-3-amine
PubChem CID104776431
Molecular FormulaC14H20BrFN2S
Molecular Weight347.30 g/mol
Exact Mass346.05
IUPAC Name3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-4,4-dimethylthian-3-amine
SMILESCC1(C)CCSCC1(CN)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C14H20BrFN2S/c1-13(2)5-6-19-9-14(13,8-17)18-10-3-4-12(16)11(15)7-10/h3-4,7,18H,5-6,8-9,17H2,1-2H3
InChIKeyLRWVJESLRVILRG-UHFFFAOYSA-N
XLogP3.86
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-4,4-dimethylthian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-4,4-dimethylthian-3-amine (CID 104776431) is 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-4,4-dimethylthian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-4,4-dimethylthian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-4,4-dimethylthian-3-amine is CC1(C)CCSCC1(CN)Nc1ccc(F)c(Br)c1.
What is the InChIKey of 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-4,4-dimethylthian-3-amine?
The InChIKey is LRWVJESLRVILRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2S/c1-13(2)5-6-19-9-14(13,8-17)18-10-3-4-12(16)11(15)7-10/h3-4,7,18H,5-6,8-9,17H2,1-2H3.
What are the key properties of 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-4,4-dimethylthian-3-amine?
3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-4,4-dimethylthian-3-amine has a molecular weight of 347.30 g/mol, XLogP of 3.86, 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)-4,4-dimethylthian-3-amine is sourced from PubChem (CID 104776431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).