3-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylpropanamide

C12H20N2O3S — CID 171560856

IUPAC3-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylpropanamide
SMILESCNC(=O)CCSC1CC(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C12H20N2O3S/c1-12(2,3)14-10(16)7-8(11(14)17)18-6-5-9(15)13-4/h8H,5-7H2,1-4H3,(H,13,15)
InChIKeyDPWNJQRAVWCZRM-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.78
Rot. Bonds4

About 3-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylpropanamide

3-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylpropanamide (PubChem CID 171560856) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylpropanamide.

Molecular Properties

Compound Name3-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylpropanamide
PubChem CID171560856
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name3-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylpropanamide
SMILESCNC(=O)CCSC1CC(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C12H20N2O3S/c1-12(2,3)14-10(16)7-8(11(14)17)18-6-5-9(15)13-4/h8H,5-7H2,1-4H3,(H,13,15)
InChIKeyDPWNJQRAVWCZRM-UHFFFAOYSA-N
XLogP0.78
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3-propylsulfanylpyrrolidine-2,5-dione
CID 59289440
1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine-2,5-dione
CID 71127217
1-tert-butyl-3-(methylsulfanylmethylsulfanyl)pyrrolidine-2,5-dione
CID 139436846
N-[1-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropan-2-yl]acetamide;formamide
CID 145189441
N-cyclopropyl-3-[1-[2-(methylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
CID 171560807
N-(aminomethyl)-3-[3-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoylamino]propanamide
CID 160684279
3-[2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]sulfanylpropanoic acid
CID 43826968
6-[2,5-dioxo-1-[tris[3-[6-[methyl-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]amino]-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-N-methyl-N-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide
CID 160713514
methyl 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
CID 2437160
methyl 3-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
CID 3453894
3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 7366811
8-(1-hydroxybutan-2-yloxy)-8-methoxy-N-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-5-oxooctanamide
CID 157386635

Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylpropanamide?
The IUPAC name of 3-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylpropanamide (CID 171560856) is 3-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylpropanamide.
What is the SMILES notation for 3-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylpropanamide?
The canonical SMILES for 3-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylpropanamide is CNC(=O)CCSC1CC(=O)N(C(C)(C)C)C1=O.
What is the InChIKey of 3-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylpropanamide?
The InChIKey is DPWNJQRAVWCZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-12(2,3)14-10(16)7-8(11(14)17)18-6-5-9(15)13-4/h8H,5-7H2,1-4H3,(H,13,15).
What are the key properties of 3-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylpropanamide?
3-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylpropanamide has a molecular weight of 272.37 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylpropanamide is sourced from PubChem (CID 171560856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).