3-cyano-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpropanamide

C10H16N2O3S — CID 82118099

IUPAC3-cyano-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpropanamide
SMILESCC(CC#N)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H16N2O3S/c1-8(3-5-11)10(13)12(2)9-4-6-16(14,15)7-9/h8-9H,3-4,6-7H2,1-2H3
InChIKeyOGJUAEDKMKPOJK-UHFFFAOYSA-N
MW244.32 g/mol
LogP0.18
Rot. Bonds3

About 3-cyano-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpropanamide

3-cyano-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpropanamide (PubChem CID 82118099) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is 3-cyano-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpropanamide.

Molecular Properties

Compound Name3-cyano-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpropanamide
PubChem CID82118099
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name3-cyano-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpropanamide
SMILESCC(CC#N)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H16N2O3S/c1-8(3-5-11)10(13)12(2)9-4-6-16(14,15)7-9/h8-9H,3-4,6-7H2,1-2H3
InChIKeyOGJUAEDKMKPOJK-UHFFFAOYSA-N
XLogP0.18
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-cyanoethyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 78822715
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 78971907
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
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
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
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamothioate
CID 7059128
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpropanoic acid
CID 43648891
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-propan-2-ylpropanediamide
CID 108940820

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpropanamide?
The IUPAC name of 3-cyano-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpropanamide (CID 82118099) is 3-cyano-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpropanamide.
What is the SMILES notation for 3-cyano-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpropanamide?
The canonical SMILES for 3-cyano-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpropanamide is CC(CC#N)C(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-cyano-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpropanamide?
The InChIKey is OGJUAEDKMKPOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-8(3-5-11)10(13)12(2)9-4-6-16(14,15)7-9/h8-9H,3-4,6-7H2,1-2H3.
What are the key properties of 3-cyano-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpropanamide?
3-cyano-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpropanamide has a molecular weight of 244.32 g/mol, XLogP of 0.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpropanamide is sourced from PubChem (CID 82118099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).