methyl (1E)-N-amino-2-nitroethanimidothioate

C3H7N3O2S — CID 134868839

IUPACmethyl (1E)-N-amino-2-nitroethanimidothioate
SMILESCS/C(C[N+](=O)[O-])=N/N
InChIInChI=1S/C3H7N3O2S/c1-9-3(5-4)2-6(7)8/h2,4H2,1H3/b5-3+
InChIKeyQMMPZPONEMPMAP-HWKANZROSA-N
MW149.18 g/mol
LogP-0.10
Rot. Bonds2

About methyl (1E)-N-amino-2-nitroethanimidothioate

methyl (1E)-N-amino-2-nitroethanimidothioate (PubChem CID 134868839) has the molecular formula C3H7N3O2S and a molecular weight of 149.18 g/mol. Its IUPAC name is methyl (1E)-N-amino-2-nitroethanimidothioate.

Molecular Properties

Compound Namemethyl (1E)-N-amino-2-nitroethanimidothioate
PubChem CID134868839
Molecular FormulaC3H7N3O2S
Molecular Weight149.18 g/mol
Exact Mass149.03
IUPAC Namemethyl (1E)-N-amino-2-nitroethanimidothioate
SMILESCS/C(C[N+](=O)[O-])=N/N
InChIInChI=1S/C3H7N3O2S/c1-9-3(5-4)2-6(7)8/h2,4H2,1H3/b5-3+
InChIKeyQMMPZPONEMPMAP-HWKANZROSA-N
XLogP-0.10
TPSA81.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.18
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-ethyl-2-nitroethanimidothioate
CID 54531146
methyl N-(3-chloro-4-fluorophenyl)-2-nitroethanimidothioate
CID 123761179
(Z)-(2-nitro-1-phenylethylidene)hydrazine
CID 129410333
(Z)-2-methylsulfanyl-1-nitroprop-1-en-1-amine
CID 142650598
methyl N-[3-[3-[(dimethylamino)methyl]phenoxy]propyl]-2-nitroethanimidothioate
CID 54050323
(Z)-2-cyano-3-methylsulfanyl-4-nitrobut-2-enoic acid
CID 175772401
iron;2-nitroacetate;diacetate
CID 173438416
(E)-4-bromo-2-methyl-1-nitrobut-2-ene
CID 88778707
(NE)-N-(1-nitropentan-2-ylidene)hydroxylamine
CID 88790874
2-nitroacetyl fluoride
CID 22614011
bis(2-nitroacetate);palladium(2+)
CID 175981842
4-methylsulfanyl-2-[(2-nitroacetyl)amino]butanoic acid
CID 108814338

Frequently Asked Questions

What is the IUPAC name of methyl (1E)-N-amino-2-nitroethanimidothioate?
The IUPAC name of methyl (1E)-N-amino-2-nitroethanimidothioate (CID 134868839) is methyl (1E)-N-amino-2-nitroethanimidothioate.
What is the SMILES notation for methyl (1E)-N-amino-2-nitroethanimidothioate?
The canonical SMILES for methyl (1E)-N-amino-2-nitroethanimidothioate is CS/C(C[N+](=O)[O-])=N/N.
What is the InChIKey of methyl (1E)-N-amino-2-nitroethanimidothioate?
The InChIKey is QMMPZPONEMPMAP-HWKANZROSA-N. The full InChI is InChI=1S/C3H7N3O2S/c1-9-3(5-4)2-6(7)8/h2,4H2,1H3/b5-3+.
What are the key properties of methyl (1E)-N-amino-2-nitroethanimidothioate?
methyl (1E)-N-amino-2-nitroethanimidothioate has a molecular weight of 149.18 g/mol, XLogP of -0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E)-N-amino-2-nitroethanimidothioate is sourced from PubChem (CID 134868839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).