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

C21H28N2O2S3 — CID 139657936

IUPAC1-[4-[[5-(4-butyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]propan-1-one
SMILESCCCCc1c(-c2ccc(O)c(CN3CCN(C(=O)CC)CC3)c2)ssc1=S
InChIInChI=1S/C21H28N2O2S3/c1-3-5-6-17-20(27-28-21(17)26)15-7-8-18(24)16(13-15)14-22-9-11-23(12-10-22)19(25)4-2/h7-8,13,24H,3-6,9-12,14H2,1-2H3
InChIKeyFUFYLUAITHGNEN-UHFFFAOYSA-N
MW436.67 g/mol
LogP5.31
Rot. Bonds7

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

1-[4-[[5-(4-butyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 139657936) has the molecular formula C21H28N2O2S3 and a molecular weight of 436.67 g/mol. Its IUPAC name is 1-[4-[[5-(4-butyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[[5-(4-butyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]propan-1-one
PubChem CID139657936
Molecular FormulaC21H28N2O2S3
Molecular Weight436.67 g/mol
Exact Mass436.13
IUPAC Name1-[4-[[5-(4-butyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]propan-1-one
SMILESCCCCc1c(-c2ccc(O)c(CN3CCN(C(=O)CC)CC3)c2)ssc1=S
InChIInChI=1S/C21H28N2O2S3/c1-3-5-6-17-20(27-28-21(17)26)15-7-8-18(24)16(13-15)14-22-9-11-23(12-10-22)19(25)4-2/h7-8,13,24H,3-6,9-12,14H2,1-2H3
InChIKeyFUFYLUAITHGNEN-UHFFFAOYSA-N
XLogP5.31
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.67
LogP ≤ 55.31
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'}

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Related Compounds

5-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]-4-propyldithiole-3-thione
CID 139657994
4-hexyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione
CID 139657879
1-[4-[[2-hydroxy-5-[(3-methyl-5-sulfanylidenedithiol-4-yl)methyl]phenyl]methyl]piperazin-1-yl]propan-1-one
CID 139658318
5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione
CID 139657900
4-ethyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione
CID 139657983
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
4-ethyl-5-[4-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]dithiole-3-thione
CID 139657848
5-[3-(diethylaminomethyl)-4-hydroxyphenyl]-4-hexyldithiole-3-thione
CID 139658274
4-benzyl-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione
CID 139657973
5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-4-phenyldithiole-3-thione
CID 139657926
4-ethyl-5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione
CID 139657982
4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-5-(4-methylphenyl)dithiole-3-thione
CID 139658055

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(4-butyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[[5-(4-butyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]propan-1-one (CID 139657936) is 1-[4-[[5-(4-butyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[[5-(4-butyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[[5-(4-butyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]propan-1-one is CCCCc1c(-c2ccc(O)c(CN3CCN(C(=O)CC)CC3)c2)ssc1=S.
What is the InChIKey of 1-[4-[[5-(4-butyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]propan-1-one?
The InChIKey is FUFYLUAITHGNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S3/c1-3-5-6-17-20(27-28-21(17)26)15-7-8-18(24)16(13-15)14-22-9-11-23(12-10-22)19(25)4-2/h7-8,13,24H,3-6,9-12,14H2,1-2H3.
What are the key properties of 1-[4-[[5-(4-butyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]propan-1-one?
1-[4-[[5-(4-butyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 436.67 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(4-butyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 139657936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).