5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C22H20N4O2S — CID 74687811

IUPAC5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(N2C(=O)C(/C=N/CCc3c[nH]c4ccccc34)C(=O)NC2=S)cc1
InChIInChI=1S/C22H20N4O2S/c1-14-6-8-16(9-7-14)26-21(28)18(20(27)25-22(26)29)13-23-11-10-15-12-24-19-5-3-2-4-17(15)19/h2-9,12-13,18,24H,10-11H2,1H3,(H,25,27,29)/b23-13+
InChIKeyNZOZCMAHDBSFOX-YDZHTSKRSA-N
MW404.50 g/mol
LogP3.15
Rot. Bonds5

About 5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 74687811) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID74687811
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(N2C(=O)C(/C=N/CCc3c[nH]c4ccccc34)C(=O)NC2=S)cc1
InChIInChI=1S/C22H20N4O2S/c1-14-6-8-16(9-7-14)26-21(28)18(20(27)25-22(26)29)13-23-11-10-15-12-24-19-5-3-2-4-17(15)19/h2-9,12-13,18,24H,10-11H2,1H3,(H,25,27,29)/b23-13+
InChIKeyNZOZCMAHDBSFOX-YDZHTSKRSA-N
XLogP3.15
TPSA77.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5R)-1-[(2S)-butan-2-yl]-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7519354
dimethyl-[2-[[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
CID 7368251
(5S)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7182866
1-cyclopenta-2,4-dien-1-yl-N-[2-(1H-indol-3-yl)ethyl]methanimine
CID 24893865
3-(4-fluorophenyl)-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 4614488
[(5R)-4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl]methylidene-[2-(1H-indol-3-yl)ethyl]azanium
CID 7000265
1-benzyl-5-(2-phenylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7474534
N-[2-(1H-indol-3-yl)ethyl]-4-methyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzamide
CID 23745412
(2S)-3-(1H-indol-3-yl)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid
CID 7556703
4-chloro-N-[2-(1H-indol-3-yl)ethyl]-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23886885
5-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-(4-methylphenyl)carbonimidoyl]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 4616625
(5R)-3-(4-chloro-3-methylphenyl)-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 7029271

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 74687811) is 5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(N2C(=O)C(/C=N/CCc3c[nH]c4ccccc34)C(=O)NC2=S)cc1.
What is the InChIKey of 5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is NZOZCMAHDBSFOX-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-14-6-8-16(9-7-14)26-21(28)18(20(27)25-22(26)29)13-23-11-10-15-12-24-19-5-3-2-4-17(15)19/h2-9,12-13,18,24H,10-11H2,1H3,(H,25,27,29)/b23-13+.
What are the key properties of 5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 404.50 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 74687811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).