1-[4-[[2-hydroxy-5-[(3-methyl-5-sulfanylidenedithiol-4-yl)methyl]phenyl]methyl]piperazin-1-yl]propan-1-one

C19H24N2O2S3 — CID 139658318

IUPAC1-[4-[[2-hydroxy-5-[(3-methyl-5-sulfanylidenedithiol-4-yl)methyl]phenyl]methyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(Cc2cc(Cc3c(C)ssc3=S)ccc2O)CC1
InChIInChI=1S/C19H24N2O2S3/c1-3-18(23)21-8-6-20(7-9-21)12-15-10-14(4-5-17(15)22)11-16-13(2)25-26-19(16)24/h4-5,10,22H,3,6-9,11-12H2,1-2H3
InChIKeyGTBYXFFZWIWKEV-UHFFFAOYSA-N
MW408.61 g/mol
LogP4.20
Rot. Bonds5

About 1-[4-[[2-hydroxy-5-[(3-methyl-5-sulfanylidenedithiol-4-yl)methyl]phenyl]methyl]piperazin-1-yl]propan-1-one

1-[4-[[2-hydroxy-5-[(3-methyl-5-sulfanylidenedithiol-4-yl)methyl]phenyl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 139658318) has the molecular formula C19H24N2O2S3 and a molecular weight of 408.61 g/mol. Its IUPAC name is 1-[4-[[2-hydroxy-5-[(3-methyl-5-sulfanylidenedithiol-4-yl)methyl]phenyl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[[2-hydroxy-5-[(3-methyl-5-sulfanylidenedithiol-4-yl)methyl]phenyl]methyl]piperazin-1-yl]propan-1-one
PubChem CID139658318
Molecular FormulaC19H24N2O2S3
Molecular Weight408.61 g/mol
Exact Mass408.10
IUPAC Name1-[4-[[2-hydroxy-5-[(3-methyl-5-sulfanylidenedithiol-4-yl)methyl]phenyl]methyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(Cc2cc(Cc3c(C)ssc3=S)ccc2O)CC1
InChIInChI=1S/C19H24N2O2S3/c1-3-18(23)21-8-6-20(7-9-21)12-15-10-14(4-5-17(15)22)11-16-13(2)25-26-19(16)24/h4-5,10,22H,3,6-9,11-12H2,1-2H3
InChIKeyGTBYXFFZWIWKEV-UHFFFAOYSA-N
XLogP4.20
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[4-[[2-hydroxy-5-[(3-methyl-5-sulfanylidenedithiol-4-yl)methyl]phenyl]methyl]piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

1-[4-[[5-(4-butyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]propan-1-one
CID 139657936
4-[[3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-hydroxyphenyl]methyl]-5-methyldithiole-3-thione
CID 139658026
1-[4-[[3-[(4-butanoylpiperazin-1-yl)methyl]-5-(4-ethyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]butan-1-one
CID 139657781
1-[4-[(4-aminophenyl)methyl]piperazin-1-yl]propan-1-one
CID 28917407
5-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]-4-propyldithiole-3-thione
CID 139657994
4-ethyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione
CID 139657983
1-[4-[(5-amino-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone
CID 43375641
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110398874
1-[4-[(4-ethenylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 20722124
1-[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone
CID 82974119
4-benzyl-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione
CID 139657973
1-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110799856

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-hydroxy-5-[(3-methyl-5-sulfanylidenedithiol-4-yl)methyl]phenyl]methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[[2-hydroxy-5-[(3-methyl-5-sulfanylidenedithiol-4-yl)methyl]phenyl]methyl]piperazin-1-yl]propan-1-one (CID 139658318) is 1-[4-[[2-hydroxy-5-[(3-methyl-5-sulfanylidenedithiol-4-yl)methyl]phenyl]methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[[2-hydroxy-5-[(3-methyl-5-sulfanylidenedithiol-4-yl)methyl]phenyl]methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[[2-hydroxy-5-[(3-methyl-5-sulfanylidenedithiol-4-yl)methyl]phenyl]methyl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(Cc2cc(Cc3c(C)ssc3=S)ccc2O)CC1.
What is the InChIKey of 1-[4-[[2-hydroxy-5-[(3-methyl-5-sulfanylidenedithiol-4-yl)methyl]phenyl]methyl]piperazin-1-yl]propan-1-one?
The InChIKey is GTBYXFFZWIWKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S3/c1-3-18(23)21-8-6-20(7-9-21)12-15-10-14(4-5-17(15)22)11-16-13(2)25-26-19(16)24/h4-5,10,22H,3,6-9,11-12H2,1-2H3.
What are the key properties of 1-[4-[[2-hydroxy-5-[(3-methyl-5-sulfanylidenedithiol-4-yl)methyl]phenyl]methyl]piperazin-1-yl]propan-1-one?
1-[4-[[2-hydroxy-5-[(3-methyl-5-sulfanylidenedithiol-4-yl)methyl]phenyl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 408.61 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-hydroxy-5-[(3-methyl-5-sulfanylidenedithiol-4-yl)methyl]phenyl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 139658318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).