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

C19H22N4O2S — CID 7519354

IUPAC(5R)-1-[(2S)-butan-2-yl]-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC[C@H](C)N1C(=O)[C@H](/C=N/CCc2c[nH]c3ccccc23)C(=O)NC1=S
InChIInChI=1S/C19H22N4O2S/c1-3-12(2)23-18(25)15(17(24)22-19(23)26)11-20-9-8-13-10-21-16-7-5-4-6-14(13)16/h4-7,10-12,15,21H,3,8-9H2,1-2H3,(H,22,24,26)/b20-11+/t12-,15+/m0/s1
InChIKeyUVLGCYYLLDYJDJ-CKPPIIITSA-N
MW370.48 g/mol
LogP2.44
Rot. Bonds6

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

(5R)-1-[(2S)-butan-2-yl]-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7519354) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is (5R)-1-[(2S)-butan-2-yl]-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5R)-1-[(2S)-butan-2-yl]-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7519354
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name(5R)-1-[(2S)-butan-2-yl]-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC[C@H](C)N1C(=O)[C@H](/C=N/CCc2c[nH]c3ccccc23)C(=O)NC1=S
InChIInChI=1S/C19H22N4O2S/c1-3-12(2)23-18(25)15(17(24)22-19(23)26)11-20-9-8-13-10-21-16-7-5-4-6-14(13)16/h4-7,10-12,15,21H,3,8-9H2,1-2H3,(H,22,24,26)/b20-11+/t12-,15+/m0/s1
InChIKeyUVLGCYYLLDYJDJ-CKPPIIITSA-N
XLogP2.44
TPSA77.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.44
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

5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 74687811
(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
1-cyclopenta-2,4-dien-1-yl-N-[2-(1H-indol-3-yl)ethyl]methanimine
CID 24893865
[(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
1,3-diethyl-6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 4657988
(5S)-5-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylethyl]-2-sulfanylideneimidazolidin-4-one
CID 851635
(5S)-1-acetyl-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 56949628
2-[1-(1H-indol-3-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3160835
5-(1-hydroxyethyl)-3-[2-(1H-indol-3-yl)ethyl]-1-methylimidazolidine-2,4-dione
CID 167774874
N-[2-(1H-indol-3-yl)ethyl]-3-phenylpropan-1-imine
CID 10826340
5-ethyl-6-(1H-indol-3-ylmethyl)-3-(2-methylpropyl)-4-oxido-1,3-dihydropyrazin-2-one
CID 23179270
3-(1H-indol-3-yl)propane-1,1-diol
CID 22219738

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[(2S)-butan-2-yl]-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5R)-1-[(2S)-butan-2-yl]-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7519354) is (5R)-1-[(2S)-butan-2-yl]-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5R)-1-[(2S)-butan-2-yl]-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5R)-1-[(2S)-butan-2-yl]-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is CC[C@H](C)N1C(=O)[C@H](/C=N/CCc2c[nH]c3ccccc23)C(=O)NC1=S.
What is the InChIKey of (5R)-1-[(2S)-butan-2-yl]-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is UVLGCYYLLDYJDJ-CKPPIIITSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-3-12(2)23-18(25)15(17(24)22-19(23)26)11-20-9-8-13-10-21-16-7-5-4-6-14(13)16/h4-7,10-12,15,21H,3,8-9H2,1-2H3,(H,22,24,26)/b20-11+/t12-,15+/m0/s1.
What are the key properties of (5R)-1-[(2S)-butan-2-yl]-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5R)-1-[(2S)-butan-2-yl]-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 370.48 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[(2S)-butan-2-yl]-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7519354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).