methyl N-nitrocarbamimidothioate

C2H5N3O2S — CID 135927615

IUPACmethyl N-nitrocarbamimidothioate
SMILES[H]/N=C(/N[N+](=O)[O-])SC
InChIInChI=1S/C2H5N3O2S/c1-8-2(3)4-5(6)7/h1H3,(H2,3,4)
InChIKeyFLZZNZJENFNFOJ-UHFFFAOYSA-N
MW135.15 g/mol
LogP0.07
Rot. Bonds1

About methyl N-nitrocarbamimidothioate

methyl N-nitrocarbamimidothioate (PubChem CID 135927615) has the molecular formula C2H5N3O2S and a molecular weight of 135.15 g/mol. Its IUPAC name is methyl N-nitrocarbamimidothioate.

Molecular Properties

Compound Namemethyl N-nitrocarbamimidothioate
PubChem CID135927615
Molecular FormulaC2H5N3O2S
Molecular Weight135.15 g/mol
Exact Mass135.01
IUPAC Namemethyl N-nitrocarbamimidothioate
SMILES[H]/N=C(/N[N+](=O)[O-])SC
InChIInChI=1S/C2H5N3O2S/c1-8-2(3)4-5(6)7/h1H3,(H2,3,4)
InChIKeyFLZZNZJENFNFOJ-UHFFFAOYSA-N
XLogP0.07
TPSA79.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.15
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[oxido(oxo)(15N)(15N)azaniumyl]guanidine
CID 135467050
1,3-dinitrourea
CID 10866514
1-nitroethanimine
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methyl N-benzoylcarbamimidothioate
CID 138962835
disodium bis(N-hydroxynitramide)
CID 170923716
nitrocarbamic acid
CID 19704539
methyl N-[(E)-butan-2-ylideneamino]carbamimidothioate
CID 176532183
azane;methyl N-nitrocarbamate
CID 12859349
1-benzylidene-3-nitroguanidine
CID 135515792
but-3-enyl N-(C-methylsulfanylcarbonimidoyl)carbamate
CID 140521633
(1E)-1-benzylidene-3-nitroguanidine
CID 135771716
1-nitro-N-oxido-N-oxomethanimidamide
CID 54476770

Frequently Asked Questions

What is the IUPAC name of methyl N-nitrocarbamimidothioate?
The IUPAC name of methyl N-nitrocarbamimidothioate (CID 135927615) is methyl N-nitrocarbamimidothioate.
What is the SMILES notation for methyl N-nitrocarbamimidothioate?
The canonical SMILES for methyl N-nitrocarbamimidothioate is [H]/N=C(/N[N+](=O)[O-])SC.
What is the InChIKey of methyl N-nitrocarbamimidothioate?
The InChIKey is FLZZNZJENFNFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5N3O2S/c1-8-2(3)4-5(6)7/h1H3,(H2,3,4).
What are the key properties of methyl N-nitrocarbamimidothioate?
methyl N-nitrocarbamimidothioate has a molecular weight of 135.15 g/mol, XLogP of 0.07, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-nitrocarbamimidothioate is sourced from PubChem (CID 135927615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).