methyl N-methyl-N-methylsulfonyl-N'-nitrocarbamimidothioate

C4H9N3O4S2 — CID 19786851

IUPACmethyl N-methyl-N-methylsulfonyl-N'-nitrocarbamimidothioate
SMILESCS/C(=N\[N+](=O)[O-])N(C)S(C)(=O)=O
InChIInChI=1S/C4H9N3O4S2/c1-6(13(3,10)11)4(12-2)5-7(8)9/h1-3H3/b5-4-
InChIKeyUZKOWBMNXLMFQW-PLNGDYQASA-N
MW227.27 g/mol
LogP-0.21
Rot. Bonds2

About methyl N-methyl-N-methylsulfonyl-N'-nitrocarbamimidothioate

methyl N-methyl-N-methylsulfonyl-N'-nitrocarbamimidothioate (PubChem CID 19786851) has the molecular formula C4H9N3O4S2 and a molecular weight of 227.27 g/mol. Its IUPAC name is methyl N-methyl-N-methylsulfonyl-N'-nitrocarbamimidothioate.

Molecular Properties

Compound Namemethyl N-methyl-N-methylsulfonyl-N'-nitrocarbamimidothioate
PubChem CID19786851
Molecular FormulaC4H9N3O4S2
Molecular Weight227.27 g/mol
Exact Mass227.00
IUPAC Namemethyl N-methyl-N-methylsulfonyl-N'-nitrocarbamimidothioate
SMILESCS/C(=N\[N+](=O)[O-])N(C)S(C)(=O)=O
InChIInChI=1S/C4H9N3O4S2/c1-6(13(3,10)11)4(12-2)5-7(8)9/h1-3H3/b5-4-
InChIKeyUZKOWBMNXLMFQW-PLNGDYQASA-N
XLogP-0.21
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl N,N-dimethyl-N'-nitrocarbamimidothioate
CID 73470834
methyl N-acetyl-N-methyl-N'-nitrocarbamimidothioate
CID 22119468
1-(hydroxyamino)-1-methyl-2-nitroguanidine
CID 135545577
N'-nitroethanimidamide
CID 90887679
methyl N-methyl-N-[3-[methyl-[(4-methyloxolan-3-yl)methyl]amino]propyl]-N'-nitrocarbamimidothioate
CID 139702850
N-methyl-N-methylsulfanylmethanesulfonamide
CID 91592864
N-(1-aminoethenyl)-N-methylmethanesulfonamide
CID 90378442
(1Z)-N-nitroethanimidate
CID 22649980
1-ethyl-2-nitro-1-nitrosoguanidine
CID 20238
2-nitro-1-propyl-1-[(E)-propylideneamino]guanidine
CID 57415329
ethyl N,N-dimethyl-N'-nitrocarbamimidate
CID 87633154
methyl N'-methylsulfonylcarbamimidothioate
CID 10654681

Frequently Asked Questions

What is the IUPAC name of methyl N-methyl-N-methylsulfonyl-N'-nitrocarbamimidothioate?
The IUPAC name of methyl N-methyl-N-methylsulfonyl-N'-nitrocarbamimidothioate (CID 19786851) is methyl N-methyl-N-methylsulfonyl-N'-nitrocarbamimidothioate.
What is the SMILES notation for methyl N-methyl-N-methylsulfonyl-N'-nitrocarbamimidothioate?
The canonical SMILES for methyl N-methyl-N-methylsulfonyl-N'-nitrocarbamimidothioate is CS/C(=N\[N+](=O)[O-])N(C)S(C)(=O)=O.
What is the InChIKey of methyl N-methyl-N-methylsulfonyl-N'-nitrocarbamimidothioate?
The InChIKey is UZKOWBMNXLMFQW-PLNGDYQASA-N. The full InChI is InChI=1S/C4H9N3O4S2/c1-6(13(3,10)11)4(12-2)5-7(8)9/h1-3H3/b5-4-.
What are the key properties of methyl N-methyl-N-methylsulfonyl-N'-nitrocarbamimidothioate?
methyl N-methyl-N-methylsulfonyl-N'-nitrocarbamimidothioate has a molecular weight of 227.27 g/mol, XLogP of -0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-methyl-N-methylsulfonyl-N'-nitrocarbamimidothioate is sourced from PubChem (CID 19786851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).