3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)thian-3-amine

C12H16BrFN2S — CID 104776354

IUPAC3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)thian-3-amine
SMILESNCC1(Nc2ccc(F)c(Br)c2)CCCSC1
InChIInChI=1S/C12H16BrFN2S/c13-10-6-9(2-3-11(10)14)16-12(7-15)4-1-5-17-8-12/h2-3,6,16H,1,4-5,7-8,15H2
InChIKeySGMDSJKZDBCUMA-UHFFFAOYSA-N
MW319.24 g/mol
LogP3.22
Rot. Bonds3

About 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)thian-3-amine

3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)thian-3-amine (PubChem CID 104776354) has the molecular formula C12H16BrFN2S and a molecular weight of 319.24 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)thian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)thian-3-amine
PubChem CID104776354
Molecular FormulaC12H16BrFN2S
Molecular Weight319.24 g/mol
Exact Mass318.02
IUPAC Name3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)thian-3-amine
SMILESNCC1(Nc2ccc(F)c(Br)c2)CCCSC1
InChIInChI=1S/C12H16BrFN2S/c13-10-6-9(2-3-11(10)14)16-12(7-15)4-1-5-17-8-12/h2-3,6,16H,1,4-5,7-8,15H2
InChIKeySGMDSJKZDBCUMA-UHFFFAOYSA-N
XLogP3.22
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 53.22
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)thian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)thian-3-amine (CID 104776354) is 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)thian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)thian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)thian-3-amine is NCC1(Nc2ccc(F)c(Br)c2)CCCSC1.
What is the InChIKey of 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)thian-3-amine?
The InChIKey is SGMDSJKZDBCUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2S/c13-10-6-9(2-3-11(10)14)16-12(7-15)4-1-5-17-8-12/h2-3,6,16H,1,4-5,7-8,15H2.
What are the key properties of 3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)thian-3-amine?
3-(aminomethyl)-N-(3-bromo-4-fluorophenyl)thian-3-amine has a molecular weight of 319.24 g/mol, XLogP of 3.22, 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)thian-3-amine is sourced from PubChem (CID 104776354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).