[(5R)-4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl]methylidene-[2-(1H-indol-3-yl)ethyl]azanium

C18H19N4O2S+ — CID 7000265

IUPAC[(5R)-4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl]methylidene-[2-(1H-indol-3-yl)ethyl]azanium
SMILESC=CCN1C(=O)[C@H](/C=[NH+]/CCc2c[nH]c3ccccc23)C(=O)NC1=S
InChIInChI=1S/C18H18N4O2S/c1-2-9-22-17(24)14(16(23)21-18(22)25)11-19-8-7-12-10-20-15-6-4-3-5-13(12)15/h2-6,10-11,14,20H,1,7-9H2,(H,21,23,25)/p+1/b19-11+/t14-/m1/s1
InChIKeyFGUMAQUZPLAGRN-HIPSJFSSSA-O
MW355.44 g/mol
LogP-0.09
Rot. Bonds6

About [(5R)-4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl]methylidene-[2-(1H-indol-3-yl)ethyl]azanium

[(5R)-4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl]methylidene-[2-(1H-indol-3-yl)ethyl]azanium (PubChem CID 7000265) has the molecular formula C18H19N4O2S+ and a molecular weight of 355.44 g/mol. Its IUPAC name is [(5R)-4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl]methylidene-[2-(1H-indol-3-yl)ethyl]azanium.

Molecular Properties

Compound Name[(5R)-4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl]methylidene-[2-(1H-indol-3-yl)ethyl]azanium
PubChem CID7000265
Molecular FormulaC18H19N4O2S+
Molecular Weight355.44 g/mol
Exact Mass355.12
IUPAC Name[(5R)-4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl]methylidene-[2-(1H-indol-3-yl)ethyl]azanium
SMILESC=CCN1C(=O)[C@H](/C=[NH+]/CCc2c[nH]c3ccccc23)C(=O)NC1=S
InChIInChI=1S/C18H18N4O2S/c1-2-9-22-17(24)14(16(23)21-18(22)25)11-19-8-7-12-10-20-15-6-4-3-5-13(12)15/h2-6,10-11,14,20H,1,7-9H2,(H,21,23,25)/p+1/b19-11+/t14-/m1/s1
InChIKeyFGUMAQUZPLAGRN-HIPSJFSSSA-O
XLogP-0.09
TPSA79.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 74687811
3-but-3-enyl-1H-indole
CID 57142098
4-ethenyl-1-[2-(1H-indol-3-yl)ethyl]pyrrolidin-2-one
CID 168685303
cyclopropane;5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 143030497
(5S)-5-benzyl-3-[2-(1H-indol-3-yl)ethyl]-2-sulfanylideneimidazolidin-4-one
CID 135010401
(5S)-1-acetyl-5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 56949628
methyl (2R)-3-(1H-indol-3-yl)-2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propanoate
CID 7461818
(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
(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 132546652
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
(5S)-5-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylethyl]-2-sulfanylideneimidazolidin-4-one
CID 851635

Frequently Asked Questions

What is the IUPAC name of [(5R)-4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl]methylidene-[2-(1H-indol-3-yl)ethyl]azanium?
The IUPAC name of [(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) is [(5R)-4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl]methylidene-[2-(1H-indol-3-yl)ethyl]azanium.
What is the SMILES notation for [(5R)-4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl]methylidene-[2-(1H-indol-3-yl)ethyl]azanium?
The canonical SMILES for [(5R)-4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl]methylidene-[2-(1H-indol-3-yl)ethyl]azanium is C=CCN1C(=O)[C@H](/C=[NH+]/CCc2c[nH]c3ccccc23)C(=O)NC1=S.
What is the InChIKey of [(5R)-4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl]methylidene-[2-(1H-indol-3-yl)ethyl]azanium?
The InChIKey is FGUMAQUZPLAGRN-HIPSJFSSSA-O. The full InChI is InChI=1S/C18H18N4O2S/c1-2-9-22-17(24)14(16(23)21-18(22)25)11-19-8-7-12-10-20-15-6-4-3-5-13(12)15/h2-6,10-11,14,20H,1,7-9H2,(H,21,23,25)/p+1/b19-11+/t14-/m1/s1.
What are the key properties of [(5R)-4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl]methylidene-[2-(1H-indol-3-yl)ethyl]azanium?
[(5R)-4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl]methylidene-[2-(1H-indol-3-yl)ethyl]azanium has a molecular weight of 355.44 g/mol, XLogP of -0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-yl]methylidene-[2-(1H-indol-3-yl)ethyl]azanium is sourced from PubChem (CID 7000265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).