methyl N-benzoyl-N'-methyl-N-nitrocarbamimidothioate

C10H11N3O3S — CID 57020523

IUPACmethyl N-benzoyl-N'-methyl-N-nitrocarbamimidothioate
SMILESC/N=C(\SC)N(C(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H11N3O3S/c1-11-10(17-2)12(13(15)16)9(14)8-6-4-3-5-7-8/h3-7H,1-2H3/b11-10-
InChIKeyHUBNKJMOMQRELB-KHPPLWFESA-N
MW253.28 g/mol
LogP1.67
Rot. Bonds2

About methyl N-benzoyl-N'-methyl-N-nitrocarbamimidothioate

methyl N-benzoyl-N'-methyl-N-nitrocarbamimidothioate (PubChem CID 57020523) has the molecular formula C10H11N3O3S and a molecular weight of 253.28 g/mol. Its IUPAC name is methyl N-benzoyl-N'-methyl-N-nitrocarbamimidothioate.

Molecular Properties

Compound Namemethyl N-benzoyl-N'-methyl-N-nitrocarbamimidothioate
PubChem CID57020523
Molecular FormulaC10H11N3O3S
Molecular Weight253.28 g/mol
Exact Mass253.05
IUPAC Namemethyl N-benzoyl-N'-methyl-N-nitrocarbamimidothioate
SMILESC/N=C(\SC)N(C(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H11N3O3S/c1-11-10(17-2)12(13(15)16)9(14)8-6-4-3-5-7-8/h3-7H,1-2H3/b11-10-
InChIKeyHUBNKJMOMQRELB-KHPPLWFESA-N
XLogP1.67
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.67
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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Frequently Asked Questions

What is the IUPAC name of methyl N-benzoyl-N'-methyl-N-nitrocarbamimidothioate?
The IUPAC name of methyl N-benzoyl-N'-methyl-N-nitrocarbamimidothioate (CID 57020523) is methyl N-benzoyl-N'-methyl-N-nitrocarbamimidothioate.
What is the SMILES notation for methyl N-benzoyl-N'-methyl-N-nitrocarbamimidothioate?
The canonical SMILES for methyl N-benzoyl-N'-methyl-N-nitrocarbamimidothioate is C/N=C(\SC)N(C(=O)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of methyl N-benzoyl-N'-methyl-N-nitrocarbamimidothioate?
The InChIKey is HUBNKJMOMQRELB-KHPPLWFESA-N. The full InChI is InChI=1S/C10H11N3O3S/c1-11-10(17-2)12(13(15)16)9(14)8-6-4-3-5-7-8/h3-7H,1-2H3/b11-10-.
What are the key properties of methyl N-benzoyl-N'-methyl-N-nitrocarbamimidothioate?
methyl N-benzoyl-N'-methyl-N-nitrocarbamimidothioate has a molecular weight of 253.28 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-benzoyl-N'-methyl-N-nitrocarbamimidothioate is sourced from PubChem (CID 57020523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).