acetylene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;ethane

C22H30N2S — CID 145260602

IUPACacetylene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;ethane
SMILESC#C.CC.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
InChIInChI=1S/C18H22N2S.C2H6.C2H2/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20;2*1-2/h3-8,13,19H,9-12H2,1-2H3;1-2H3;1-2H
InChIKeyVGSGRILZOIUGDD-UHFFFAOYSA-N
MW354.56 g/mol
LogP5.14
Rot. Bonds3

About acetylene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;ethane

acetylene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;ethane (PubChem CID 145260602) has the molecular formula C22H30N2S and a molecular weight of 354.56 g/mol. Its IUPAC name is acetylene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;ethane.

Molecular Properties

Compound Nameacetylene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;ethane
PubChem CID145260602
Molecular FormulaC22H30N2S
Molecular Weight354.56 g/mol
Exact Mass354.21
IUPAC Nameacetylene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;ethane
SMILESC#C.CC.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
InChIInChI=1S/C18H22N2S.C2H6.C2H2/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20;2*1-2/h3-8,13,19H,9-12H2,1-2H3;1-2H3;1-2H
InChIKeyVGSGRILZOIUGDD-UHFFFAOYSA-N
XLogP5.14
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.56
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;oxalic acid
CID 118277120
bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);oxalic acid
CID 172741870
2-(2,4-dimethylphenyl)sulfanylaniline;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
CID 159928623
1-[2-[4-(dideuteriomethyl)-2-methylphenyl]sulfanylphenyl]piperazine
CID 86342092
1,2-dibromobenzene;2,4-dimethylbenzenethiol;bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);piperazine;hydrobromide
CID 167628758
1-[2-(2-methoxy-4-methylphenyl)sulfanylphenyl]piperazine
CID 53238123
3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylbenzoic acid
CID 118753351
1-(2-bromophenyl)sulfanyl-2,4-dimethylbenzene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylpiperazine;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperidine;1-methylpiperazine
CID 161099732
4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-2-ol
CID 126620896
1-[2-[2-(bromomethyl)-4-methylphenyl]sulfanylphenyl]piperazine;1-[2-[4-(bromomethyl)-2-methylphenyl]sulfanylphenyl]piperazine;1-bromopyrrolidine-2,5-dione;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
CID 157226853
1-[2-(2,3-dimethylphenyl)sulfanylphenyl]piperazine;hydrochloride
CID 53237898
1-[2-[2-methyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]piperazine;sulfuric acid
CID 138628169

Frequently Asked Questions

What is the IUPAC name of acetylene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;ethane?
The IUPAC name of acetylene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;ethane (CID 145260602) is acetylene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;ethane.
What is the SMILES notation for acetylene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;ethane?
The canonical SMILES for acetylene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;ethane is C#C.CC.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.
What is the InChIKey of acetylene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;ethane?
The InChIKey is VGSGRILZOIUGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S.C2H6.C2H2/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20;2*1-2/h3-8,13,19H,9-12H2,1-2H3;1-2H3;1-2H.
What are the key properties of acetylene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;ethane?
acetylene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;ethane has a molecular weight of 354.56 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;ethane is sourced from PubChem (CID 145260602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).