3-(aminomethyl)-N-[1-(2-fluorophenyl)ethyl]-N-methylthian-3-amine

C15H23FN2S — CID 62978435

IUPAC3-(aminomethyl)-N-[1-(2-fluorophenyl)ethyl]-N-methylthian-3-amine
SMILESCC(c1ccccc1F)N(C)C1(CN)CCCSC1
InChIInChI=1S/C15H23FN2S/c1-12(13-6-3-4-7-14(13)16)18(2)15(10-17)8-5-9-19-11-15/h3-4,6-7,12H,5,8-11,17H2,1-2H3
InChIKeyDMTGJJFSGGWPHF-UHFFFAOYSA-N
MW282.43 g/mol
LogP3.04
Rot. Bonds4

About 3-(aminomethyl)-N-[1-(2-fluorophenyl)ethyl]-N-methylthian-3-amine

3-(aminomethyl)-N-[1-(2-fluorophenyl)ethyl]-N-methylthian-3-amine (PubChem CID 62978435) has the molecular formula C15H23FN2S and a molecular weight of 282.43 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[1-(2-fluorophenyl)ethyl]-N-methylthian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-[1-(2-fluorophenyl)ethyl]-N-methylthian-3-amine
PubChem CID62978435
Molecular FormulaC15H23FN2S
Molecular Weight282.43 g/mol
Exact Mass282.16
IUPAC Name3-(aminomethyl)-N-[1-(2-fluorophenyl)ethyl]-N-methylthian-3-amine
SMILESCC(c1ccccc1F)N(C)C1(CN)CCCSC1
InChIInChI=1S/C15H23FN2S/c1-12(13-6-3-4-7-14(13)16)18(2)15(10-17)8-5-9-19-11-15/h3-4,6-7,12H,5,8-11,17H2,1-2H3
InChIKeyDMTGJJFSGGWPHF-UHFFFAOYSA-N
XLogP3.04
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[1-(2-fluorophenyl)ethyl]-N-methylthian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-[1-(2-fluorophenyl)ethyl]-N-methylthian-3-amine (CID 62978435) is 3-(aminomethyl)-N-[1-(2-fluorophenyl)ethyl]-N-methylthian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-[1-(2-fluorophenyl)ethyl]-N-methylthian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-[1-(2-fluorophenyl)ethyl]-N-methylthian-3-amine is CC(c1ccccc1F)N(C)C1(CN)CCCSC1.
What is the InChIKey of 3-(aminomethyl)-N-[1-(2-fluorophenyl)ethyl]-N-methylthian-3-amine?
The InChIKey is DMTGJJFSGGWPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2S/c1-12(13-6-3-4-7-14(13)16)18(2)15(10-17)8-5-9-19-11-15/h3-4,6-7,12H,5,8-11,17H2,1-2H3.
What are the key properties of 3-(aminomethyl)-N-[1-(2-fluorophenyl)ethyl]-N-methylthian-3-amine?
3-(aminomethyl)-N-[1-(2-fluorophenyl)ethyl]-N-methylthian-3-amine has a molecular weight of 282.43 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[1-(2-fluorophenyl)ethyl]-N-methylthian-3-amine is sourced from PubChem (CID 62978435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).