1,3-diethyl-6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidenepyrimidin-4-one

C19H22N4O2S — CID 4657988

IUPAC1,3-diethyl-6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(/C=N/CCc2c[nH]c3ccccc23)c(=O)n(CC)c1=S
InChIInChI=1S/C19H22N4O2S/c1-3-22-17(24)15(18(25)23(4-2)19(22)26)12-20-10-9-13-11-21-16-8-6-5-7-14(13)16/h5-8,11-12,21,24H,3-4,9-10H2,1-2H3/b20-12+
InChIKeyZKFBCMFIXFLYIU-UDWIEESQSA-N
MW370.48 g/mol
LogP3.27
Rot. Bonds6

About 1,3-diethyl-6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidenepyrimidin-4-one

1,3-diethyl-6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 4657988) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is 1,3-diethyl-6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1,3-diethyl-6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID4657988
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name1,3-diethyl-6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(/C=N/CCc2c[nH]c3ccccc23)c(=O)n(CC)c1=S
InChIInChI=1S/C19H22N4O2S/c1-3-22-17(24)15(18(25)23(4-2)19(22)26)12-20-10-9-13-11-21-16-8-6-5-7-14(13)16/h5-8,11-12,21,24H,3-4,9-10H2,1-2H3/b20-12+
InChIKeyZKFBCMFIXFLYIU-UDWIEESQSA-N
XLogP3.27
TPSA75.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[2-(1H-indol-3-yl)ethyliminomethyl]-1-methylindol-2-ol
CID 136935313
4-hydroxy-3-[2-(1H-indol-3-yl)ethyliminomethyl]chromen-2-one
CID 135638614
6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 171982490
2-[2-(5-hydroxy-1H-indol-3-yl)ethyliminomethyl]benzene-1,3-diol
CID 135581382
(5R)-1-[(2S)-butan-2-yl]-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7519354
6-hydroxy-1,3-bis[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-dione
CID 90716219
5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 74687811
1-cyclopenta-2,4-dien-1-yl-N-[2-(1H-indol-3-yl)ethyl]methanimine
CID 24893865
N-[2-(1H-indol-3-yl)ethyl]-3-phenylpropan-1-imine
CID 10826340
6-hydroxy-5-[[(2S)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-(2-phenylethyl)pyrimidine-2,4-dione
CID 136815832
5-[(5-chloro-2-methylphenyl)iminomethyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 1211882
3-(1H-indol-3-yl)propane-1,1-diol
CID 22219738

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1,3-diethyl-6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidenepyrimidin-4-one (CID 4657988) is 1,3-diethyl-6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1,3-diethyl-6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1,3-diethyl-6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidenepyrimidin-4-one is CCn1c(O)c(/C=N/CCc2c[nH]c3ccccc23)c(=O)n(CC)c1=S.
What is the InChIKey of 1,3-diethyl-6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is ZKFBCMFIXFLYIU-UDWIEESQSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-3-22-17(24)15(18(25)23(4-2)19(22)26)12-20-10-9-13-11-21-16-8-6-5-7-14(13)16/h5-8,11-12,21,24H,3-4,9-10H2,1-2H3/b20-12+.
What are the key properties of 1,3-diethyl-6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidenepyrimidin-4-one?
1,3-diethyl-6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 370.48 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 4657988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).