(2,5-difluoro-4-methylphenyl)-methylidene-piperazin-1-yl-λ4-sulfane

C12H16F2N2S — CID 143457398

IUPAC(2,5-difluoro-4-methylphenyl)-methylidene-piperazin-1-yl-λ4-sulfane
SMILESC=S(c1cc(F)c(C)cc1F)N1CCNCC1
InChIInChI=1S/C12H16F2N2S/c1-9-7-11(14)12(8-10(9)13)17(2)16-5-3-15-4-6-16/h7-8,15H,2-6H2,1H3
InChIKeyHPWFDOJNGZXOHM-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.15
Rot. Bonds2

About (2,5-difluoro-4-methylphenyl)-methylidene-piperazin-1-yl-λ4-sulfane

(2,5-difluoro-4-methylphenyl)-methylidene-piperazin-1-yl-λ4-sulfane (PubChem CID 143457398) has the molecular formula C12H16F2N2S and a molecular weight of 258.34 g/mol. Its IUPAC name is (2,5-difluoro-4-methylphenyl)-methylidene-piperazin-1-yl-λ4-sulfane.

Molecular Properties

Compound Name(2,5-difluoro-4-methylphenyl)-methylidene-piperazin-1-yl-λ4-sulfane
PubChem CID143457398
Molecular FormulaC12H16F2N2S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name(2,5-difluoro-4-methylphenyl)-methylidene-piperazin-1-yl-λ4-sulfane
SMILESC=S(c1cc(F)c(C)cc1F)N1CCNCC1
InChIInChI=1S/C12H16F2N2S/c1-9-7-11(14)12(8-10(9)13)17(2)16-5-3-15-4-6-16/h7-8,15H,2-6H2,1H3
InChIKeyHPWFDOJNGZXOHM-UHFFFAOYSA-N
XLogP2.15
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-difluoro-4-methylphenyl)-methylidene-piperazin-1-yl-λ4-sulfane?
The IUPAC name of (2,5-difluoro-4-methylphenyl)-methylidene-piperazin-1-yl-λ4-sulfane (CID 143457398) is (2,5-difluoro-4-methylphenyl)-methylidene-piperazin-1-yl-λ4-sulfane.
What is the SMILES notation for (2,5-difluoro-4-methylphenyl)-methylidene-piperazin-1-yl-λ4-sulfane?
The canonical SMILES for (2,5-difluoro-4-methylphenyl)-methylidene-piperazin-1-yl-λ4-sulfane is C=S(c1cc(F)c(C)cc1F)N1CCNCC1.
What is the InChIKey of (2,5-difluoro-4-methylphenyl)-methylidene-piperazin-1-yl-λ4-sulfane?
The InChIKey is HPWFDOJNGZXOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2S/c1-9-7-11(14)12(8-10(9)13)17(2)16-5-3-15-4-6-16/h7-8,15H,2-6H2,1H3.
What are the key properties of (2,5-difluoro-4-methylphenyl)-methylidene-piperazin-1-yl-λ4-sulfane?
(2,5-difluoro-4-methylphenyl)-methylidene-piperazin-1-yl-λ4-sulfane has a molecular weight of 258.34 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluoro-4-methylphenyl)-methylidene-piperazin-1-yl-λ4-sulfane is sourced from PubChem (CID 143457398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).