N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-propan-2-ylpropanediamide

C11H20N2O4S — CID 108940820

IUPACN'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-propan-2-ylpropanediamide
SMILESCC(C)NC(=O)CC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O4S/c1-8(2)12-10(14)6-11(15)13(3)9-4-5-18(16,17)7-9/h8-9H,4-7H2,1-3H3,(H,12,14)
InChIKeyCLALXLMCDKKVSO-UHFFFAOYSA-N
MW276.36 g/mol
LogP-0.45
Rot. Bonds4

About N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-propan-2-ylpropanediamide

N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-propan-2-ylpropanediamide (PubChem CID 108940820) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-propan-2-ylpropanediamide.

Molecular Properties

Compound NameN'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-propan-2-ylpropanediamide
PubChem CID108940820
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC NameN'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-propan-2-ylpropanediamide
SMILESCC(C)NC(=O)CC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O4S/c1-8(2)12-10(14)6-11(15)13(3)9-4-5-18(16,17)7-9/h8-9H,4-7H2,1-3H3,(H,12,14)
InChIKeyCLALXLMCDKKVSO-UHFFFAOYSA-N
XLogP-0.45
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbutanamide
CID 3450541
N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]propanamide
CID 47412407
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(propan-2-ylamino)butanamide
CID 60849550
N'-(1,1-dioxothiolan-3-yl)-N-[2,6-di(propan-2-yl)phenyl]-N'-methylpropanediamide
CID 108949272
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2-propan-2-ylphenyl)propanediamide
CID 108949220
(3Z)-3-amino-N-(1,1-dioxothiolan-3-yl)-3-hydroxyimino-N-methylpropanamide
CID 43649050
2-acetamido-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110687013
2-(cyclopropylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 60671834
N-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutanamide
CID 110755793
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 78971907

Frequently Asked Questions

What is the IUPAC name of N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-propan-2-ylpropanediamide?
The IUPAC name of N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-propan-2-ylpropanediamide (CID 108940820) is N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-propan-2-ylpropanediamide.
What is the SMILES notation for N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-propan-2-ylpropanediamide?
The canonical SMILES for N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-propan-2-ylpropanediamide is CC(C)NC(=O)CC(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-propan-2-ylpropanediamide?
The InChIKey is CLALXLMCDKKVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-8(2)12-10(14)6-11(15)13(3)9-4-5-18(16,17)7-9/h8-9H,4-7H2,1-3H3,(H,12,14).
What are the key properties of N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-propan-2-ylpropanediamide?
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-propan-2-ylpropanediamide has a molecular weight of 276.36 g/mol, XLogP of -0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-propan-2-ylpropanediamide is sourced from PubChem (CID 108940820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).