(1-methyl-2,5-dioxopyrrolidin-3-yl) N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate

C17H20N4O4S — CID 2866567

IUPAC(1-methyl-2,5-dioxopyrrolidin-3-yl) N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate
SMILESCC(CCc1ccc2c(c1)OCO2)=NN=C(N)SC1CC(=O)N(C)C1=O
InChIInChI=1S/C17H20N4O4S/c1-10(3-4-11-5-6-12-13(7-11)25-9-24-12)19-20-17(18)26-14-8-15(22)21(2)16(14)23/h5-7,14H,3-4,8-9H2,1-2H3,(H2,18,20)
InChIKeyIFNPXBPOYDATLJ-UHFFFAOYSA-N
MW376.44 g/mol
LogP1.53
Rot. Bonds5

About (1-methyl-2,5-dioxopyrrolidin-3-yl) N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate

(1-methyl-2,5-dioxopyrrolidin-3-yl) N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate (PubChem CID 2866567) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is (1-methyl-2,5-dioxopyrrolidin-3-yl) N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate.

Molecular Properties

Compound Name(1-methyl-2,5-dioxopyrrolidin-3-yl) N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate
PubChem CID2866567
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name(1-methyl-2,5-dioxopyrrolidin-3-yl) N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate
SMILESCC(CCc1ccc2c(c1)OCO2)=NN=C(N)SC1CC(=O)N(C)C1=O
InChIInChI=1S/C17H20N4O4S/c1-10(3-4-11-5-6-12-13(7-11)25-9-24-12)19-20-17(18)26-14-8-15(22)21(2)16(14)23/h5-7,14H,3-4,8-9H2,1-2H3,(H2,18,20)
InChIKeyIFNPXBPOYDATLJ-UHFFFAOYSA-N
XLogP1.53
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 3459614
[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N'-[(Z)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate
CID 40835000
[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]carbamimidothioate
CID 7122621
4-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-one
CID 82159571
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N'-(1,3-benzodioxol-5-ylmethylideneamino)carbamimidothioate
CID 3798270
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-methylpyrrolidine-2,5-dione
CID 793963
methyl N'-[2-(1,3-benzodioxol-5-yl)ethyl]carbamimidothioate
CID 141036089
1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 112536882
(3R)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94032947
S-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706148
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
3-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]pyrrolidine-2,5-dione
CID 77039971

Frequently Asked Questions

What is the IUPAC name of (1-methyl-2,5-dioxopyrrolidin-3-yl) N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate?
The IUPAC name of (1-methyl-2,5-dioxopyrrolidin-3-yl) N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate (CID 2866567) is (1-methyl-2,5-dioxopyrrolidin-3-yl) N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate.
What is the SMILES notation for (1-methyl-2,5-dioxopyrrolidin-3-yl) N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate?
The canonical SMILES for (1-methyl-2,5-dioxopyrrolidin-3-yl) N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate is CC(CCc1ccc2c(c1)OCO2)=NN=C(N)SC1CC(=O)N(C)C1=O.
What is the InChIKey of (1-methyl-2,5-dioxopyrrolidin-3-yl) N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate?
The InChIKey is IFNPXBPOYDATLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-10(3-4-11-5-6-12-13(7-11)25-9-24-12)19-20-17(18)26-14-8-15(22)21(2)16(14)23/h5-7,14H,3-4,8-9H2,1-2H3,(H2,18,20).
What are the key properties of (1-methyl-2,5-dioxopyrrolidin-3-yl) N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate?
(1-methyl-2,5-dioxopyrrolidin-3-yl) N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate has a molecular weight of 376.44 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2,5-dioxopyrrolidin-3-yl) N'-[4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]carbamimidothioate is sourced from PubChem (CID 2866567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).