3-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-1-methylpiperazine

C13H19FN2S — CID 117034403

IUPAC3-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-1-methylpiperazine
SMILESCc1cc(F)ccc1SCC1CN(C)CCN1
InChIInChI=1S/C13H19FN2S/c1-10-7-11(14)3-4-13(10)17-9-12-8-16(2)6-5-15-12/h3-4,7,12,15H,5-6,8-9H2,1-2H3
InChIKeyDOIKWENCPSNGEQ-UHFFFAOYSA-N
MW254.37 g/mol
LogP2.13
Rot. Bonds3

About 3-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-1-methylpiperazine

3-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-1-methylpiperazine (PubChem CID 117034403) has the molecular formula C13H19FN2S and a molecular weight of 254.37 g/mol. Its IUPAC name is 3-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-1-methylpiperazine.

Molecular Properties

Compound Name3-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-1-methylpiperazine
PubChem CID117034403
Molecular FormulaC13H19FN2S
Molecular Weight254.37 g/mol
Exact Mass254.13
IUPAC Name3-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-1-methylpiperazine
SMILESCc1cc(F)ccc1SCC1CN(C)CCN1
InChIInChI=1S/C13H19FN2S/c1-10-7-11(14)3-4-13(10)17-9-12-8-16(2)6-5-15-12/h3-4,7,12,15H,5-6,8-9H2,1-2H3
InChIKeyDOIKWENCPSNGEQ-UHFFFAOYSA-N
XLogP2.13
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-fluoro-2-methylphenyl)sulfanylmethyl]piperazine
CID 117033907
3-[(2,4-dimethylphenyl)methyl]-1-methylpiperazine
CID 82285679
4-fluoro-3-methyl-N-[(4-methylpiperazin-2-yl)methyl]aniline
CID 115238533
1-(3,4-dimethylphenyl)-N-methyl-2-(4-methylpiperazin-2-yl)ethanamine
CID 116956897
N-[(4-fluoro-3-methylphenyl)methyl]-1-(4-methylpiperazin-2-yl)methanamine
CID 115238653
3-[(5-chloro-2-methylphenyl)methyl]-1-methylpiperazine
CID 82292400
(4-fluoro-2-methylphenyl)sulfanylmethanamine
CID 117032403
4-fluoro-N,3-dimethyl-N-[2-(4-methylpiperazin-2-yl)ethyl]aniline
CID 115239371
(3R)-3-(fluoromethyl)-1-methylpiperazine
CID 67523011
N-[(3,4-dimethylphenyl)methyl]-N-methyl-1-(4-methylpiperazin-2-yl)methanamine
CID 115238706
(2,5-difluorophenyl)-(4-methylpiperazin-2-yl)methanamine
CID 116941381
1-methyl-3-(propylsulfanylmethyl)piperazine
CID 117034417

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-1-methylpiperazine?
The IUPAC name of 3-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-1-methylpiperazine (CID 117034403) is 3-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-1-methylpiperazine.
What is the SMILES notation for 3-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-1-methylpiperazine?
The canonical SMILES for 3-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-1-methylpiperazine is Cc1cc(F)ccc1SCC1CN(C)CCN1.
What is the InChIKey of 3-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-1-methylpiperazine?
The InChIKey is DOIKWENCPSNGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2S/c1-10-7-11(14)3-4-13(10)17-9-12-8-16(2)6-5-15-12/h3-4,7,12,15H,5-6,8-9H2,1-2H3.
What are the key properties of 3-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-1-methylpiperazine?
3-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-1-methylpiperazine has a molecular weight of 254.37 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-2-methylphenyl)sulfanylmethyl]-1-methylpiperazine is sourced from PubChem (CID 117034403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).