4-hexyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione

C22H32N2OS3 — CID 139657879

IUPAC4-hexyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione
SMILESCCCCCCc1c(-c2ccc(O)c(CN3CCCN(C)CC3)c2)ssc1=S
InChIInChI=1S/C22H32N2OS3/c1-3-4-5-6-8-19-21(27-28-22(19)26)17-9-10-20(25)18(15-17)16-24-12-7-11-23(2)13-14-24/h9-10,15,25H,3-8,11-14,16H2,1-2H3
InChIKeyRRRCAQRVMYJYMI-UHFFFAOYSA-N
MW436.71 g/mol
LogP6.17
Rot. Bonds8

About 4-hexyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione

4-hexyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione (PubChem CID 139657879) has the molecular formula C22H32N2OS3 and a molecular weight of 436.71 g/mol. Its IUPAC name is 4-hexyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione.

Molecular Properties

Compound Name4-hexyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione
PubChem CID139657879
Molecular FormulaC22H32N2OS3
Molecular Weight436.71 g/mol
Exact Mass436.17
IUPAC Name4-hexyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione
SMILESCCCCCCc1c(-c2ccc(O)c(CN3CCCN(C)CC3)c2)ssc1=S
InChIInChI=1S/C22H32N2OS3/c1-3-4-5-6-8-19-21(27-28-22(19)26)17-9-10-20(25)18(15-17)16-24-12-7-11-23(2)13-14-24/h9-10,15,25H,3-8,11-14,16H2,1-2H3
InChIKeyRRRCAQRVMYJYMI-UHFFFAOYSA-N
XLogP6.17
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.71
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione
CID 139657983
5-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]-4-propyldithiole-3-thione
CID 139657994
5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-4-phenyldithiole-3-thione
CID 139657926
1-[4-[[5-(4-butyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]propan-1-one
CID 139657936
4-benzyl-5-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]dithiole-3-thione
CID 139658032
5-[3-(diethylaminomethyl)-4-hydroxyphenyl]-4-hexyldithiole-3-thione
CID 139658274
4-dodecyl-5-(4-hydroxyphenyl)dithiole-3-thione
CID 139657923
4-ethyl-5-[4-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]dithiole-3-thione
CID 139657848
5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione
CID 139657900
4-[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-methylphenyl)dithiole-3-thione
CID 139658081
4-[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-methylphenyl)dithiole-3-thione;hydrochloride
CID 139658080
5-[4-hydroxy-3-[[4-[(2,3,5-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-(4-methylphenyl)dithiole-3-thione
CID 139658237

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione?
The IUPAC name of 4-hexyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione (CID 139657879) is 4-hexyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione.
What is the SMILES notation for 4-hexyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione?
The canonical SMILES for 4-hexyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione is CCCCCCc1c(-c2ccc(O)c(CN3CCCN(C)CC3)c2)ssc1=S.
What is the InChIKey of 4-hexyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione?
The InChIKey is RRRCAQRVMYJYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2OS3/c1-3-4-5-6-8-19-21(27-28-22(19)26)17-9-10-20(25)18(15-17)16-24-12-7-11-23(2)13-14-24/h9-10,15,25H,3-8,11-14,16H2,1-2H3.
What are the key properties of 4-hexyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione?
4-hexyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione has a molecular weight of 436.71 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione is sourced from PubChem (CID 139657879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).