N-(3-cyano-1-oxothietan-1-ylidene)-2,2-dimethylpropanamide

C9H14N2O2S — CID 168788118

IUPACN-(3-cyano-1-oxothietan-1-ylidene)-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N=S1(=O)CC(C#N)C1
InChIInChI=1S/C9H14N2O2S/c1-9(2,3)8(12)11-14(13)5-7(4-10)6-14/h7H,5-6H2,1-3H3
InChIKeyVJXYFVRMKHSNPG-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.18
Rot. Bonds

About N-(3-cyano-1-oxothietan-1-ylidene)-2,2-dimethylpropanamide

N-(3-cyano-1-oxothietan-1-ylidene)-2,2-dimethylpropanamide (PubChem CID 168788118) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is N-(3-cyano-1-oxothietan-1-ylidene)-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-(3-cyano-1-oxothietan-1-ylidene)-2,2-dimethylpropanamide
PubChem CID168788118
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC NameN-(3-cyano-1-oxothietan-1-ylidene)-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N=S1(=O)CC(C#N)C1
InChIInChI=1S/C9H14N2O2S/c1-9(2,3)8(12)11-14(13)5-7(4-10)6-14/h7H,5-6H2,1-3H3
InChIKeyVJXYFVRMKHSNPG-UHFFFAOYSA-N
XLogP1.18
TPSA70.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,2-dimethylpropanoyl)azetidine-3-carbonitrile
CID 89411153
5-(2,2-dimethylpropanoyl)piperidine-3-carbonitrile
CID 176833615
1-(2,2-dimethylpropanoyl)piperidine-4-carbonitrile
CID 39239237
tert-butyl N-(3-oxo-3λ6-thia-8-azabicyclo[3.2.1]octan-3-ylidene)carbamate
CID 170102653
1-cyclopropylimino-1-oxothiane-4-carbonitrile
CID 142398400
cyclopropanecarbonitrile;2,2,2-trifluoroacetic acid
CID 172679647
4-cyanocyclohexane-1-carbonyl chloride
CID 12653192
2-(2,2-dimethylpropanoyloxy)ethyl 4-cyanocyclohexane-1-carboxylate
CID 70531981
1-(2,2-dimethylbutanoyl)piperidine-4-carbonitrile
CID 62897348
(3-cyanocyclobutyl)-methylidene-[(2-methylpropan-2-yl)oxycarbonyl]azanium
CID 174355407
tert-butyl 4-cyanopyrrolidine-2-carboxylate
CID 131739554
(4-cyanocyclohexyl) 2,2-dimethylbutanoate
CID 58030563

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-1-oxothietan-1-ylidene)-2,2-dimethylpropanamide?
The IUPAC name of N-(3-cyano-1-oxothietan-1-ylidene)-2,2-dimethylpropanamide (CID 168788118) is N-(3-cyano-1-oxothietan-1-ylidene)-2,2-dimethylpropanamide.
What is the SMILES notation for N-(3-cyano-1-oxothietan-1-ylidene)-2,2-dimethylpropanamide?
The canonical SMILES for N-(3-cyano-1-oxothietan-1-ylidene)-2,2-dimethylpropanamide is CC(C)(C)C(=O)N=S1(=O)CC(C#N)C1.
What is the InChIKey of N-(3-cyano-1-oxothietan-1-ylidene)-2,2-dimethylpropanamide?
The InChIKey is VJXYFVRMKHSNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-9(2,3)8(12)11-14(13)5-7(4-10)6-14/h7H,5-6H2,1-3H3.
What are the key properties of N-(3-cyano-1-oxothietan-1-ylidene)-2,2-dimethylpropanamide?
N-(3-cyano-1-oxothietan-1-ylidene)-2,2-dimethylpropanamide has a molecular weight of 214.29 g/mol, XLogP of 1.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-1-oxothietan-1-ylidene)-2,2-dimethylpropanamide is sourced from PubChem (CID 168788118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).