3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-5,5-dimethylthian-3-amine

C14H20BrFN2S — CID 104776489

IUPAC3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-5,5-dimethylthian-3-amine
SMILESCC1(C)CSCC(CN)(Nc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C14H20BrFN2S/c1-13(2)6-14(7-17,9-19-8-13)18-10-3-4-12(16)11(15)5-10/h3-5,18H,6-9,17H2,1-2H3
InChIKeyJPCPBAQUNKZESR-UHFFFAOYSA-N
MW347.30 g/mol
LogP3.86
Rot. Bonds3

About 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-5,5-dimethylthian-3-amine

3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-5,5-dimethylthian-3-amine (PubChem CID 104776489) 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)-5,5-dimethylthian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-5,5-dimethylthian-3-amine
PubChem CID104776489
Molecular FormulaC14H20BrFN2S
Molecular Weight347.30 g/mol
Exact Mass346.05
IUPAC Name3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-5,5-dimethylthian-3-amine
SMILESCC1(C)CSCC(CN)(Nc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C14H20BrFN2S/c1-13(2)6-14(7-17,9-19-8-13)18-10-3-4-12(16)11(15)5-10/h3-5,18H,6-9,17H2,1-2H3
InChIKeyJPCPBAQUNKZESR-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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Related Compounds

3-(aminomethyl)-N-(4-chlorophenyl)-5,5-dimethylthian-3-amine
CID 79958846
N-[1-(aminomethyl)cyclopentyl]-3-bromo-4-fluoroaniline
CID 104776301
1-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-4-methylcycloheptan-1-amine
CID 104776358
4-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-2-ethyloxan-4-amine
CID 104776461
[3-(3-bromoanilino)-5,5-dimethylthian-3-yl]methanol
CID 79947200
2-N-(3-bromo-4-fluorophenyl)-2-(1-methylcyclopropyl)propane-1,2-diamine
CID 104776396
3-(aminomethyl)-N-(4-bromo-3-chlorophenyl)thiolan-3-amine
CID 107619641
3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 104776450
N-[1-(aminomethyl)-3,3,5,5-tetramethylcyclohexyl]-3-chloro-5-fluoroaniline
CID 107364461
3-bromo-4-fluoro-N-[(3-methyloxetan-3-yl)methyl]aniline
CID 104777237
2-N-(3-bromo-4-fluorophenyl)-2-propylpentane-1,2-diamine
CID 104776300
3-(aminomethyl)-5,5-dimethyl-N-prop-2-enylthian-3-amine
CID 79957958

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-5,5-dimethylthian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-5,5-dimethylthian-3-amine (CID 104776489) is 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-5,5-dimethylthian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-5,5-dimethylthian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-5,5-dimethylthian-3-amine is CC1(C)CSCC(CN)(Nc2ccc(F)c(Br)c2)C1.
What is the InChIKey of 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-5,5-dimethylthian-3-amine?
The InChIKey is JPCPBAQUNKZESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2S/c1-13(2)6-14(7-17,9-19-8-13)18-10-3-4-12(16)11(15)5-10/h3-5,18H,6-9,17H2,1-2H3.
What are the key properties of 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-5,5-dimethylthian-3-amine?
3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)-5,5-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)-5,5-dimethylthian-3-amine is sourced from PubChem (CID 104776489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).