N-[1-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropan-2-yl]acetamide;formamide

C14H25N3O4S — CID 145189441

IUPACN-[1-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropan-2-yl]acetamide;formamide
SMILESCC(=O)NC(C)CSC1CC(=O)N(C(C)(C)C)C1=O.NC=O
InChIInChI=1S/C13H22N2O3S.CH3NO/c1-8(14-9(2)16)7-19-10-6-11(17)15(12(10)18)13(3,4)5;2-1-3/h8,10H,6-7H2,1-5H3,(H,14,16);1H,(H2,2,3)
InChIKeyBWRCUORKDAITSX-UHFFFAOYSA-N
MW331.44 g/mol
LogP0.27
Rot. Bonds4

About N-[1-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropan-2-yl]acetamide;formamide

N-[1-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropan-2-yl]acetamide;formamide (PubChem CID 145189441) has the molecular formula C14H25N3O4S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[1-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropan-2-yl]acetamide;formamide.

Molecular Properties

Compound NameN-[1-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropan-2-yl]acetamide;formamide
PubChem CID145189441
Molecular FormulaC14H25N3O4S
Molecular Weight331.44 g/mol
Exact Mass331.16
IUPAC NameN-[1-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropan-2-yl]acetamide;formamide
SMILESCC(=O)NC(C)CSC1CC(=O)N(C(C)(C)C)C1=O.NC=O
InChIInChI=1S/C13H22N2O3S.CH3NO/c1-8(14-9(2)16)7-19-10-6-11(17)15(12(10)18)13(3,4)5;2-1-3/h8,10H,6-7H2,1-5H3,(H,14,16);1H,(H2,2,3)
InChIKeyBWRCUORKDAITSX-UHFFFAOYSA-N
XLogP0.27
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3-(methylsulfanylmethylsulfanyl)pyrrolidine-2,5-dione
CID 139436846
3-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylpropanamide
CID 171560856
1-tert-butyl-3-propylsulfanylpyrrolidine-2,5-dione
CID 59289440
1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine-2,5-dione
CID 71127217
4-[3-(2-hydrazinyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-2,2,4-trimethyl-N-(2,4,4-trimethylpentan-2-yl)pentanamide
CID 143938618
methyl 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
CID 66115115
(2R)-2-acetamido-3-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27404725
1-tert-butyl-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione
CID 146162760
(2S)-2-acetamido-3-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27404742
1-methyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione
CID 118351913
1-[(E)-1-amino-3-oxobut-1-en-2-yl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 176986682
2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
CID 64916699

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropan-2-yl]acetamide;formamide?
The IUPAC name of N-[1-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropan-2-yl]acetamide;formamide (CID 145189441) is N-[1-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropan-2-yl]acetamide;formamide.
What is the SMILES notation for N-[1-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropan-2-yl]acetamide;formamide?
The canonical SMILES for N-[1-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropan-2-yl]acetamide;formamide is CC(=O)NC(C)CSC1CC(=O)N(C(C)(C)C)C1=O.NC=O.
What is the InChIKey of N-[1-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropan-2-yl]acetamide;formamide?
The InChIKey is BWRCUORKDAITSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S.CH3NO/c1-8(14-9(2)16)7-19-10-6-11(17)15(12(10)18)13(3,4)5;2-1-3/h8,10H,6-7H2,1-5H3,(H,14,16);1H,(H2,2,3).
What are the key properties of N-[1-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropan-2-yl]acetamide;formamide?
N-[1-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropan-2-yl]acetamide;formamide has a molecular weight of 331.44 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropan-2-yl]acetamide;formamide is sourced from PubChem (CID 145189441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).