(2-amino-2-oxoethyl) 2-cyano-2-methyl-N-(methylcarbamoyloxy)propanimidothioate

C9H14N4O3S — CID 57103817

IUPAC(2-amino-2-oxoethyl) 2-cyano-2-methyl-N-(methylcarbamoyloxy)propanimidothioate
SMILESCNC(=O)ON=C(SCC(N)=O)C(C)(C)C#N
InChIInChI=1S/C9H14N4O3S/c1-9(2,5-10)7(17-4-6(11)14)13-16-8(15)12-3/h4H2,1-3H3,(H2,11,14)(H,12,15)
InChIKeyKPYNXHSVWCASIF-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.42
Rot. Bonds4

About (2-amino-2-oxoethyl) 2-cyano-2-methyl-N-(methylcarbamoyloxy)propanimidothioate

(2-amino-2-oxoethyl) 2-cyano-2-methyl-N-(methylcarbamoyloxy)propanimidothioate (PubChem CID 57103817) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 2-cyano-2-methyl-N-(methylcarbamoyloxy)propanimidothioate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 2-cyano-2-methyl-N-(methylcarbamoyloxy)propanimidothioate
PubChem CID57103817
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name(2-amino-2-oxoethyl) 2-cyano-2-methyl-N-(methylcarbamoyloxy)propanimidothioate
SMILESCNC(=O)ON=C(SCC(N)=O)C(C)(C)C#N
InChIInChI=1S/C9H14N4O3S/c1-9(2,5-10)7(17-4-6(11)14)13-16-8(15)12-3/h4H2,1-3H3,(H2,11,14)(H,12,15)
InChIKeyKPYNXHSVWCASIF-UHFFFAOYSA-N
XLogP0.42
TPSA117.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2-amino-2-oxoethyl) 2-cyano-2-methyl-N-(methylcarbamoyloxy)propanimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-amino-2-oxoethyl) 2-methyl-N-(methylcarbamoyloxy)-2-nitropropanimidothioate
CID 54023924
[(1-cyano-3-methyl-3-methylsulfanylbutylidene)amino] N-methylcarbamate
CID 173461480
2-cyanoethyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate
CID 5360854
[(1-tert-butylsulfanyl-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate
CID 88794425
2-cyanoethyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate;[(3,3-dimethyl-1-methylsulfanylbutan-2-ylidene)amino] N-methylcarbamate
CID 87221909
[(4-cyano-1-fluoro-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate
CID 54563020
ethyl N-(methylcarbamoyloxy)ethanimidothioate
CID 29861
[(Z)-[1-(difluoromethylsulfanyl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate
CID 88842126
methyl 3-methyl-N-(methylcarbamoyloxy)-3-methylsulfanylbutanimidothioate
CID 173449403
[[1-(2-ethenylsulfanylethylsulfanyl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate
CID 54324609
[[1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-ylidene]amino] N-methylcarbamate
CID 71394467
[(1,1-difluoro-3,3-dimethyl-1-sulfanylpentan-2-ylidene)amino] N-methylcarbamate
CID 173452366

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 2-cyano-2-methyl-N-(methylcarbamoyloxy)propanimidothioate?
The IUPAC name of (2-amino-2-oxoethyl) 2-cyano-2-methyl-N-(methylcarbamoyloxy)propanimidothioate (CID 57103817) is (2-amino-2-oxoethyl) 2-cyano-2-methyl-N-(methylcarbamoyloxy)propanimidothioate.
What is the SMILES notation for (2-amino-2-oxoethyl) 2-cyano-2-methyl-N-(methylcarbamoyloxy)propanimidothioate?
The canonical SMILES for (2-amino-2-oxoethyl) 2-cyano-2-methyl-N-(methylcarbamoyloxy)propanimidothioate is CNC(=O)ON=C(SCC(N)=O)C(C)(C)C#N.
What is the InChIKey of (2-amino-2-oxoethyl) 2-cyano-2-methyl-N-(methylcarbamoyloxy)propanimidothioate?
The InChIKey is KPYNXHSVWCASIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-9(2,5-10)7(17-4-6(11)14)13-16-8(15)12-3/h4H2,1-3H3,(H2,11,14)(H,12,15).
What are the key properties of (2-amino-2-oxoethyl) 2-cyano-2-methyl-N-(methylcarbamoyloxy)propanimidothioate?
(2-amino-2-oxoethyl) 2-cyano-2-methyl-N-(methylcarbamoyloxy)propanimidothioate has a molecular weight of 258.30 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 2-cyano-2-methyl-N-(methylcarbamoyloxy)propanimidothioate is sourced from PubChem (CID 57103817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).