N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(propan-2-ylamino)butanamide

C12H24N2O3S — CID 60849550

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-4-(propan-2-ylamino)butanamide
SMILESCC(C)NCCCC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H24N2O3S/c1-10(2)13-7-4-5-12(15)14(3)11-6-8-18(16,17)9-11/h10-11,13H,4-9H2,1-3H3
InChIKeyOPWZPZILVROMSB-UHFFFAOYSA-N
MW276.40 g/mol
LogP0.41
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(propan-2-ylamino)butanamide

N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(propan-2-ylamino)butanamide (PubChem CID 60849550) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(propan-2-ylamino)butanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-4-(propan-2-ylamino)butanamide
PubChem CID60849550
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-4-(propan-2-ylamino)butanamide
SMILESCC(C)NCCCC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H24N2O3S/c1-10(2)13-7-4-5-12(15)14(3)11-6-8-18(16,17)9-11/h10-11,13H,4-9H2,1-3H3
InChIKeyOPWZPZILVROMSB-UHFFFAOYSA-N
XLogP0.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-4-(propan-2-ylamino)-N-prop-2-ynylbutanamide
CID 60952665
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-propan-2-ylpropanediamide
CID 108940820
N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbutanamide
CID 3450541
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-pyrrolidin-1-ylpropanamide
CID 110688152
3-(cyclohexylcarbamoylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 37249092
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-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-[(2S)-oxolan-2-yl]propanamide
CID 94093395
N-(1,1-dioxothiolan-3-yl)-3-(4-fluoroanilino)-N-methylpropanamide
CID 109026637
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-[2-methylpropyl(methylsulfonyl)amino]propanamide
CID 113136861
N-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutanamide
CID 110755793

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(propan-2-ylamino)butanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(propan-2-ylamino)butanamide (CID 60849550) is N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(propan-2-ylamino)butanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(propan-2-ylamino)butanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(propan-2-ylamino)butanamide is CC(C)NCCCC(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(propan-2-ylamino)butanamide?
The InChIKey is OPWZPZILVROMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-10(2)13-7-4-5-12(15)14(3)11-6-8-18(16,17)9-11/h10-11,13H,4-9H2,1-3H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(propan-2-ylamino)butanamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(propan-2-ylamino)butanamide has a molecular weight of 276.40 g/mol, XLogP of 0.41, 6 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-4-(propan-2-ylamino)butanamide is sourced from PubChem (CID 60849550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).