4-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione

C46H56N4O7S3 — CID 139658148

IUPAC4-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione
SMILESCOc1cc(CN2CCN(Cc3cc(-c4ssc(=S)c4Cc4ccccc4)cc(CN4CCN(Cc5cc(OC)cc(OC)c5OC)CC4)c3O)CC2)c(OC)c(OC)c1
InChIInChI=1S/C46H56N4O7S3/c1-52-37-23-35(43(56-5)40(25-37)54-3)29-49-16-12-47(13-17-49)27-33-21-32(45-39(46(58)60-59-45)20-31-10-8-7-9-11-31)22-34(42(33)51)28-48-14-18-50(19-15-48)30-36-24-38(53-2)26-41(55-4)44(36)57-6/h7-11,21-26,51H,12-20,27-30H2,1-6H3
InChIKeyROURPNJCNUEULF-UHFFFAOYSA-N
MW873.18 g/mol
LogP8.19
Rot. Bonds17

About 4-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione

4-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione (PubChem CID 139658148) has the molecular formula C46H56N4O7S3 and a molecular weight of 873.18 g/mol. Its IUPAC name is 4-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione.

Molecular Properties

Compound Name4-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione
PubChem CID139658148
Molecular FormulaC46H56N4O7S3
Molecular Weight873.18 g/mol
Exact Mass872.33
IUPAC Name4-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione
SMILESCOc1cc(CN2CCN(Cc3cc(-c4ssc(=S)c4Cc4ccccc4)cc(CN4CCN(Cc5cc(OC)cc(OC)c5OC)CC4)c3O)CC2)c(OC)c(OC)c1
InChIInChI=1S/C46H56N4O7S3/c1-52-37-23-35(43(56-5)40(25-37)54-3)29-49-16-12-47(13-17-49)27-33-21-32(45-39(46(58)60-59-45)20-31-10-8-7-9-11-31)22-34(42(33)51)28-48-14-18-50(19-15-48)30-36-24-38(53-2)26-41(55-4)44(36)57-6/h7-11,21-26,51H,12-20,27-30H2,1-6H3
InChIKeyROURPNJCNUEULF-UHFFFAOYSA-N
XLogP8.19
TPSA88.57 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.18
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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

4-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione
CID 139657778
5-[4-hydroxy-3-[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione
CID 139658237
4-benzyl-5-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]dithiole-3-thione
CID 139658032
4-benzyl-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione
CID 139657973
5-[3,5-bis[(4-butylpiperazin-1-yl)methyl]-4-hydroxyphenyl]-4-phenyldithiole-3-thione
CID 139657804
5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione
CID 139657900
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-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione
CID 139657982
5-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]-4-propyldithiole-3-thione
CID 139657994
5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-(4-methylphenyl)dithiole-3-thione
CID 139657924
4-phenylmethoxy-2,6-bis(pyrrolidin-1-ylmethyl)phenol
CID 13417334
5-[4-hydroxy-3,5-bis[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-4-methyldithiole-3-thione
CID 139658130

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione?
The IUPAC name of 4-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione (CID 139658148) is 4-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione.
What is the SMILES notation for 4-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione?
The canonical SMILES for 4-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione is COc1cc(CN2CCN(Cc3cc(-c4ssc(=S)c4Cc4ccccc4)cc(CN4CCN(Cc5cc(OC)cc(OC)c5OC)CC4)c3O)CC2)c(OC)c(OC)c1.
What is the InChIKey of 4-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione?
The InChIKey is ROURPNJCNUEULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N4O7S3/c1-52-37-23-35(43(56-5)40(25-37)54-3)29-49-16-12-47(13-17-49)27-33-21-32(45-39(46(58)60-59-45)20-31-10-8-7-9-11-31)22-34(42(33)51)28-48-14-18-50(19-15-48)30-36-24-38(53-2)26-41(55-4)44(36)57-6/h7-11,21-26,51H,12-20,27-30H2,1-6H3.
What are the key properties of 4-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione?
4-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione has a molecular weight of 873.18 g/mol, XLogP of 8.19, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-[4-hydroxy-3,5-bis[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]dithiole-3-thione is sourced from PubChem (CID 139658148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).