(2-amino-2-oxoethyl) 2-methyl-N-(methylcarbamoyloxy)-2-nitropropanimidothioate

C8H14N4O5S — CID 54023924

IUPAC(2-amino-2-oxoethyl) 2-methyl-N-(methylcarbamoyloxy)-2-nitropropanimidothioate
SMILESCNC(=O)ON=C(SCC(N)=O)C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C8H14N4O5S/c1-8(2,12(15)16)6(18-4-5(9)13)11-17-7(14)10-3/h4H2,1-3H3,(H2,9,13)(H,10,14)
InChIKeyLAVHORGQTSGUBE-UHFFFAOYSA-N
MW278.29 g/mol
LogP-0.07
Rot. Bonds5

About (2-amino-2-oxoethyl) 2-methyl-N-(methylcarbamoyloxy)-2-nitropropanimidothioate

(2-amino-2-oxoethyl) 2-methyl-N-(methylcarbamoyloxy)-2-nitropropanimidothioate (PubChem CID 54023924) has the molecular formula C8H14N4O5S and a molecular weight of 278.29 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 2-methyl-N-(methylcarbamoyloxy)-2-nitropropanimidothioate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 2-methyl-N-(methylcarbamoyloxy)-2-nitropropanimidothioate
PubChem CID54023924
Molecular FormulaC8H14N4O5S
Molecular Weight278.29 g/mol
Exact Mass278.07
IUPAC Name(2-amino-2-oxoethyl) 2-methyl-N-(methylcarbamoyloxy)-2-nitropropanimidothioate
SMILESCNC(=O)ON=C(SCC(N)=O)C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C8H14N4O5S/c1-8(2,12(15)16)6(18-4-5(9)13)11-17-7(14)10-3/h4H2,1-3H3,(H2,9,13)(H,10,14)
InChIKeyLAVHORGQTSGUBE-UHFFFAOYSA-N
XLogP-0.07
TPSA136.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-2-oxoethyl) 2-cyano-2-methyl-N-(methylcarbamoyloxy)propanimidothioate
CID 57103817
[(3-methyl-3-nitrobutan-2-ylidene)amino] N-methylcarbamate
CID 30150
[(1-tert-butylsulfanyl-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate
CID 88794425
2-methyl-2-nitropropanamide
CID 55281739
ethyl N-(methylcarbamoyloxy)ethanimidothioate
CID 29861
[(Z)-[1-(difluoromethylsulfanyl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate
CID 88842126
2-methylsulfonylethyl 3,3-dimethyl-N-(methylcarbamoyloxy)butanimidothioate
CID 173461525
methyl 3-methyl-N-(methylcarbamoyloxy)-3-methylsulfanylbutanimidothioate
CID 173449403
[[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
[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;urea
CID 87086671
tert-butyl (2-amino-2-oxoethyl)sulfanylformate
CID 174594780

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 2-methyl-N-(methylcarbamoyloxy)-2-nitropropanimidothioate?
The IUPAC name of (2-amino-2-oxoethyl) 2-methyl-N-(methylcarbamoyloxy)-2-nitropropanimidothioate (CID 54023924) is (2-amino-2-oxoethyl) 2-methyl-N-(methylcarbamoyloxy)-2-nitropropanimidothioate.
What is the SMILES notation for (2-amino-2-oxoethyl) 2-methyl-N-(methylcarbamoyloxy)-2-nitropropanimidothioate?
The canonical SMILES for (2-amino-2-oxoethyl) 2-methyl-N-(methylcarbamoyloxy)-2-nitropropanimidothioate is CNC(=O)ON=C(SCC(N)=O)C(C)(C)[N+](=O)[O-].
What is the InChIKey of (2-amino-2-oxoethyl) 2-methyl-N-(methylcarbamoyloxy)-2-nitropropanimidothioate?
The InChIKey is LAVHORGQTSGUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O5S/c1-8(2,12(15)16)6(18-4-5(9)13)11-17-7(14)10-3/h4H2,1-3H3,(H2,9,13)(H,10,14).
What are the key properties of (2-amino-2-oxoethyl) 2-methyl-N-(methylcarbamoyloxy)-2-nitropropanimidothioate?
(2-amino-2-oxoethyl) 2-methyl-N-(methylcarbamoyloxy)-2-nitropropanimidothioate has a molecular weight of 278.29 g/mol, XLogP of -0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 2-methyl-N-(methylcarbamoyloxy)-2-nitropropanimidothioate is sourced from PubChem (CID 54023924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).