5-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]-4-propyldithiole-3-thione

C17H21NOS3 — CID 139657994

IUPAC5-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]-4-propyldithiole-3-thione
SMILESCCCc1c(-c2ccc(O)c(CN3CCCC3)c2)ssc1=S
InChIInChI=1S/C17H21NOS3/c1-2-5-14-16(21-22-17(14)20)12-6-7-15(19)13(10-12)11-18-8-3-4-9-18/h6-7,10,19H,2-5,8-9,11H2,1H3
InChIKeyNMXOZJQRUCFXPU-UHFFFAOYSA-N
MW351.56 g/mol
LogP5.46
Rot. Bonds5

About 5-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]-4-propyldithiole-3-thione

5-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]-4-propyldithiole-3-thione (PubChem CID 139657994) has the molecular formula C17H21NOS3 and a molecular weight of 351.56 g/mol. Its IUPAC name is 5-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]-4-propyldithiole-3-thione.

Molecular Properties

Compound Name5-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]-4-propyldithiole-3-thione
PubChem CID139657994
Molecular FormulaC17H21NOS3
Molecular Weight351.56 g/mol
Exact Mass351.08
IUPAC Name5-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]-4-propyldithiole-3-thione
SMILESCCCc1c(-c2ccc(O)c(CN3CCCC3)c2)ssc1=S
InChIInChI=1S/C17H21NOS3/c1-2-5-14-16(21-22-17(14)20)12-6-7-15(19)13(10-12)11-18-8-3-4-9-18/h6-7,10,19H,2-5,8-9,11H2,1H3
InChIKeyNMXOZJQRUCFXPU-UHFFFAOYSA-N
XLogP5.46
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.56
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hexyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione
CID 139657879
4-ethyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione
CID 139657983
1-[4-[[5-(4-butyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]propan-1-one
CID 139657936
4-ethyl-5-[4-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]dithiole-3-thione
CID 139657848
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-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-4-phenyldithiole-3-thione
CID 139657926
5-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]dithiole-3-thione
CID 139658202
5-[3-(diethylaminomethyl)-4-hydroxyphenyl]-4-hexyldithiole-3-thione
CID 139658274
5-[3,5-bis[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-hydroxyphenyl]-4-butyldithiole-3-thione
CID 139657900
4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-5-(4-methylphenyl)dithiole-3-thione
CID 139658055
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 5-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]-4-propyldithiole-3-thione?
The IUPAC name of 5-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]-4-propyldithiole-3-thione (CID 139657994) is 5-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]-4-propyldithiole-3-thione.
What is the SMILES notation for 5-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]-4-propyldithiole-3-thione?
The canonical SMILES for 5-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]-4-propyldithiole-3-thione is CCCc1c(-c2ccc(O)c(CN3CCCC3)c2)ssc1=S.
What is the InChIKey of 5-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]-4-propyldithiole-3-thione?
The InChIKey is NMXOZJQRUCFXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS3/c1-2-5-14-16(21-22-17(14)20)12-6-7-15(19)13(10-12)11-18-8-3-4-9-18/h6-7,10,19H,2-5,8-9,11H2,1H3.
What are the key properties of 5-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]-4-propyldithiole-3-thione?
5-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]-4-propyldithiole-3-thione has a molecular weight of 351.56 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]-4-propyldithiole-3-thione is sourced from PubChem (CID 139657994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).