2-[4-(dimethylamino)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

C15H23N3O3S — CID 109001942

IUPAC2-[4-(dimethylamino)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C)c1ccc(NCC(=O)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H23N3O3S/c1-17(2)13-6-4-12(5-7-13)16-10-15(19)18(3)14-8-9-22(20,21)11-14/h4-7,14,16H,8-11H2,1-3H3
InChIKeyAHENGHMWYPVVHO-UHFFFAOYSA-N
MW325.43 g/mol
LogP0.81
Rot. Bonds5

About 2-[4-(dimethylamino)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

2-[4-(dimethylamino)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 109001942) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is 2-[4-(dimethylamino)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID109001942
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name2-[4-(dimethylamino)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C)c1ccc(NCC(=O)N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H23N3O3S/c1-17(2)13-6-4-12(5-7-13)16-10-15(19)18(3)14-8-9-22(20,21)11-14/h4-7,14,16H,8-11H2,1-3H3
InChIKeyAHENGHMWYPVVHO-UHFFFAOYSA-N
XLogP0.81
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-propan-2-yloxyanilino)acetamide
CID 109001931
2-[4-(azepan-1-ylsulfonyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 24674316
N-[4-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
CID 108964784
2-(2,6-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 109001910
N-(1,1-dioxothiolan-3-yl)-3-(4-fluoroanilino)-N-methylpropanamide
CID 109026637
3-(4-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 109026665
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
2-acetamido-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110687013
2-(cyclopropylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 60671834
2-(4-acetamidophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 17480753
N-(4-chlorophenyl)-2-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]benzamide
CID 46700598
N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methylamino]-N-methylacetamide
CID 108997717

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-[4-(dimethylamino)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 109001942) is 2-[4-(dimethylamino)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-[4-(dimethylamino)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-[4-(dimethylamino)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CN(C)c1ccc(NCC(=O)N(C)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-[4-(dimethylamino)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is AHENGHMWYPVVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-17(2)13-6-4-12(5-7-13)16-10-15(19)18(3)14-8-9-22(20,21)11-14/h4-7,14,16H,8-11H2,1-3H3.
What are the key properties of 2-[4-(dimethylamino)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-[4-(dimethylamino)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 325.43 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 109001942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).