N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide

C12H17N3O6S — CID 9379879

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide
SMILESCCCN1C(=O)C(=O)N(CC(=O)N[C@H]2CCS(=O)(=O)C2)C1=O
InChIInChI=1S/C12H17N3O6S/c1-2-4-14-10(17)11(18)15(12(14)19)6-9(16)13-8-3-5-22(20,21)7-8/h8H,2-7H2,1H3,(H,13,16)/t8-/m0/s1
InChIKeyPSOMUCUQCPNGNH-QMMMGPOBSA-N
MW331.35 g/mol
LogP-1.51
Rot. Bonds5

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide (PubChem CID 9379879) has the molecular formula C12H17N3O6S and a molecular weight of 331.35 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide
PubChem CID9379879
Molecular FormulaC12H17N3O6S
Molecular Weight331.35 g/mol
Exact Mass331.08
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide
SMILESCCCN1C(=O)C(=O)N(CC(=O)N[C@H]2CCS(=O)(=O)C2)C1=O
InChIInChI=1S/C12H17N3O6S/c1-2-4-14-10(17)11(18)15(12(14)19)6-9(16)13-8-3-5-22(20,21)7-8/h8H,2-7H2,1H3,(H,13,16)/t8-/m0/s1
InChIKeyPSOMUCUQCPNGNH-QMMMGPOBSA-N
XLogP-1.51
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 5-1.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide (CID 9379879) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide is CCCN1C(=O)C(=O)N(CC(=O)N[C@H]2CCS(=O)(=O)C2)C1=O.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide?
The InChIKey is PSOMUCUQCPNGNH-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17N3O6S/c1-2-4-14-10(17)11(18)15(12(14)19)6-9(16)13-8-3-5-22(20,21)7-8/h8H,2-7H2,1H3,(H,13,16)/t8-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide has a molecular weight of 331.35 g/mol, XLogP of -1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide is sourced from PubChem (CID 9379879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).