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

C18H24N2OS3 — CID 139657983

IUPAC4-ethyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione
SMILESCCc1c(-c2ccc(O)c(CN3CCCN(C)CC3)c2)ssc1=S
InChIInChI=1S/C18H24N2OS3/c1-3-15-17(23-24-18(15)22)13-5-6-16(21)14(11-13)12-20-8-4-7-19(2)9-10-20/h5-6,11,21H,3-4,7-10,12H2,1-2H3
InChIKeyBHAAOXALOZMECF-UHFFFAOYSA-N
MW380.60 g/mol
LogP4.61
Rot. Bonds4

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

4-ethyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione (PubChem CID 139657983) has the molecular formula C18H24N2OS3 and a molecular weight of 380.60 g/mol. Its IUPAC name is 4-ethyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione.

Molecular Properties

Compound Name4-ethyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione
PubChem CID139657983
Molecular FormulaC18H24N2OS3
Molecular Weight380.60 g/mol
Exact Mass380.11
IUPAC Name4-ethyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione
SMILESCCc1c(-c2ccc(O)c(CN3CCCN(C)CC3)c2)ssc1=S
InChIInChI=1S/C18H24N2OS3/c1-3-15-17(23-24-18(15)22)13-5-6-16(21)14(11-13)12-20-8-4-7-19(2)9-10-20/h5-6,11,21H,3-4,7-10,12H2,1-2H3
InChIKeyBHAAOXALOZMECF-UHFFFAOYSA-N
XLogP4.61
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.60
LogP ≤ 54.61
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 4-ethyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione with MolForge

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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
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-[(4-hydroxypiperidin-1-yl)methyl]phenyl]dithiole-3-thione
CID 139657848
5-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]-4-propyldithiole-3-thione
CID 139657994
4-benzyl-5-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]dithiole-3-thione
CID 139658032
1-[4-[[5-(4-butyl-5-sulfanylidenedithiol-3-yl)-2-hydroxyphenyl]methyl]piperazin-1-yl]propan-1-one
CID 139657936
4-[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-methylphenyl)dithiole-3-thione
CID 139658081
4-ethyl-5-[4-hydroxy-3,5-bis[[4-(4-hydroxybutyl)piperazin-1-yl]methyl]phenyl]dithiole-3-thione
CID 139657982
4-[4-hydroxy-3,5-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-methylphenyl)dithiole-3-thione;hydrochloride
CID 139658080
4-benzyl-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione
CID 139657973
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
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-ethyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione?
The IUPAC name of 4-ethyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione (CID 139657983) is 4-ethyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione.
What is the SMILES notation for 4-ethyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione?
The canonical SMILES for 4-ethyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione is CCc1c(-c2ccc(O)c(CN3CCCN(C)CC3)c2)ssc1=S.
What is the InChIKey of 4-ethyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione?
The InChIKey is BHAAOXALOZMECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2OS3/c1-3-15-17(23-24-18(15)22)13-5-6-16(21)14(11-13)12-20-8-4-7-19(2)9-10-20/h5-6,11,21H,3-4,7-10,12H2,1-2H3.
What are the key properties of 4-ethyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione?
4-ethyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione has a molecular weight of 380.60 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione is sourced from PubChem (CID 139657983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).