(1-methyl-2,5-dioxopyrrolidin-3-yl) N,N'-diethylcarbamimidothioate

C10H17N3O2S — CID 5338468

IUPAC(1-methyl-2,5-dioxopyrrolidin-3-yl) N,N'-diethylcarbamimidothioate
SMILESCC/N=C(\NCC)SC1CC(=O)N(C)C1=O
InChIInChI=1S/C10H17N3O2S/c1-4-11-10(12-5-2)16-7-6-8(14)13(3)9(7)15/h7H,4-6H2,1-3H3,(H,11,12)
InChIKeyWYVLFFWCDPLASD-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.46
Rot. Bonds3

About (1-methyl-2,5-dioxopyrrolidin-3-yl) N,N'-diethylcarbamimidothioate

(1-methyl-2,5-dioxopyrrolidin-3-yl) N,N'-diethylcarbamimidothioate (PubChem CID 5338468) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is (1-methyl-2,5-dioxopyrrolidin-3-yl) N,N'-diethylcarbamimidothioate.

Molecular Properties

Compound Name(1-methyl-2,5-dioxopyrrolidin-3-yl) N,N'-diethylcarbamimidothioate
PubChem CID5338468
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name(1-methyl-2,5-dioxopyrrolidin-3-yl) N,N'-diethylcarbamimidothioate
SMILESCC/N=C(\NCC)SC1CC(=O)N(C)C1=O
InChIInChI=1S/C10H17N3O2S/c1-4-11-10(12-5-2)16-7-6-8(14)13(3)9(7)15/h7H,4-6H2,1-3H3,(H,11,12)
InChIKeyWYVLFFWCDPLASD-UHFFFAOYSA-N
XLogP0.46
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxo-1-phenylpyrrolidin-3-yl) N,N'-diethylcarbamimidothioate
CID 2833588
[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate
CID 2268896
3-alumanylsulfanyl-1-methylpyrrolidine-2,5-dione
CID 163606651
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-phenylcarbamimidothioate
CID 6342752
[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(4-fluorophenyl)carbamimidothioate
CID 4080406
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-(3-fluorophenyl)carbamimidothioate
CID 19617307
ethane;1-methyl-3-(methyldisulfanyl)pyrrolidine-2,5-dione
CID 176950350
1-methyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione
CID 118351913
[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N'-ethylcarbamimidothioate
CID 6342804
4-[(3S)-3-(N'-ethyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 7783107
[(3S)-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidothioate
CID 40844045
[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)-N'-ethylcarbamimidothioate
CID 6341722

Frequently Asked Questions

What is the IUPAC name of (1-methyl-2,5-dioxopyrrolidin-3-yl) N,N'-diethylcarbamimidothioate?
The IUPAC name of (1-methyl-2,5-dioxopyrrolidin-3-yl) N,N'-diethylcarbamimidothioate (CID 5338468) is (1-methyl-2,5-dioxopyrrolidin-3-yl) N,N'-diethylcarbamimidothioate.
What is the SMILES notation for (1-methyl-2,5-dioxopyrrolidin-3-yl) N,N'-diethylcarbamimidothioate?
The canonical SMILES for (1-methyl-2,5-dioxopyrrolidin-3-yl) N,N'-diethylcarbamimidothioate is CC/N=C(\NCC)SC1CC(=O)N(C)C1=O.
What is the InChIKey of (1-methyl-2,5-dioxopyrrolidin-3-yl) N,N'-diethylcarbamimidothioate?
The InChIKey is WYVLFFWCDPLASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-4-11-10(12-5-2)16-7-6-8(14)13(3)9(7)15/h7H,4-6H2,1-3H3,(H,11,12).
What are the key properties of (1-methyl-2,5-dioxopyrrolidin-3-yl) N,N'-diethylcarbamimidothioate?
(1-methyl-2,5-dioxopyrrolidin-3-yl) N,N'-diethylcarbamimidothioate has a molecular weight of 243.33 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2,5-dioxopyrrolidin-3-yl) N,N'-diethylcarbamimidothioate is sourced from PubChem (CID 5338468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).