2-[2-cyanoethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide

C12H21N3O3S — CID 78822715

IUPAC2-[2-cyanoethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
SMILESCC(C(=O)N(C)C1CCS(=O)(=O)C1)N(C)CCC#N
InChIInChI=1S/C12H21N3O3S/c1-10(14(2)7-4-6-13)12(16)15(3)11-5-8-19(17,18)9-11/h10-11H,4-5,7-9H2,1-3H3
InChIKeyBHNATHRJDNSVFK-UHFFFAOYSA-N
MW287.39 g/mol
LogP-0.13
Rot. Bonds5

About 2-[2-cyanoethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide

2-[2-cyanoethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (PubChem CID 78822715) has the molecular formula C12H21N3O3S and a molecular weight of 287.39 g/mol. Its IUPAC name is 2-[2-cyanoethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.

Molecular Properties

Compound Name2-[2-cyanoethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
PubChem CID78822715
Molecular FormulaC12H21N3O3S
Molecular Weight287.39 g/mol
Exact Mass287.13
IUPAC Name2-[2-cyanoethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
SMILESCC(C(=O)N(C)C1CCS(=O)(=O)C1)N(C)CCC#N
InChIInChI=1S/C12H21N3O3S/c1-10(14(2)7-4-6-13)12(16)15(3)11-5-8-19(17,18)9-11/h10-11H,4-5,7-9H2,1-3H3
InChIKeyBHNATHRJDNSVFK-UHFFFAOYSA-N
XLogP-0.13
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyano-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpropanamide
CID 82118099
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 78971907
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-propylpropanamide
CID 86977043
2-amino-N-(1,1-dioxothiolan-3-yl)-N,3-dimethylpentanamide
CID 43648743
N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbutanamide
CID 3450541
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
(2S)-2-[(5-cyclopropyl-1,3-oxazol-2-yl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 97061610
2-amino-N-(1,1-dioxothiolan-3-yl)-N,3-dimethylpentanamide;hydrochloride
CID 119670187
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
N-(1,1-dioxothiolan-3-yl)-2-[2-hydroxyethyl(propan-2-yl)amino]-N-methylacetamide
CID 60691709
2-amino-N-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutanamide
CID 76893547
1-[(3R)-1,1-dioxothiolan-3-yl]-1,3,3-trimethylurea
CID 7282876

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyanoethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The IUPAC name of 2-[2-cyanoethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (CID 78822715) is 2-[2-cyanoethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.
What is the SMILES notation for 2-[2-cyanoethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The canonical SMILES for 2-[2-cyanoethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is CC(C(=O)N(C)C1CCS(=O)(=O)C1)N(C)CCC#N.
What is the InChIKey of 2-[2-cyanoethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The InChIKey is BHNATHRJDNSVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-10(14(2)7-4-6-13)12(16)15(3)11-5-8-19(17,18)9-11/h10-11H,4-5,7-9H2,1-3H3.
What are the key properties of 2-[2-cyanoethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
2-[2-cyanoethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide has a molecular weight of 287.39 g/mol, XLogP of -0.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyanoethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is sourced from PubChem (CID 78822715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).