methyl 5-(dimethylcarbamoyl)-3-methoxycarbothioyl-2-nitrobenzoate

C13H14N2O6S — CID 154149072

IUPACmethyl 5-(dimethylcarbamoyl)-3-methoxycarbothioyl-2-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N(C)C)cc(C(=S)OC)c1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O6S/c1-14(2)11(16)7-5-8(12(17)20-3)10(15(18)19)9(6-7)13(22)21-4/h5-6H,1-4H3
InChIKeyKDDBKQLSKIAHLI-UHFFFAOYSA-N
MW326.33 g/mol
LogP1.41
Rot. Bonds4

About methyl 5-(dimethylcarbamoyl)-3-methoxycarbothioyl-2-nitrobenzoate

methyl 5-(dimethylcarbamoyl)-3-methoxycarbothioyl-2-nitrobenzoate (PubChem CID 154149072) has the molecular formula C13H14N2O6S and a molecular weight of 326.33 g/mol. Its IUPAC name is methyl 5-(dimethylcarbamoyl)-3-methoxycarbothioyl-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-(dimethylcarbamoyl)-3-methoxycarbothioyl-2-nitrobenzoate
PubChem CID154149072
Molecular FormulaC13H14N2O6S
Molecular Weight326.33 g/mol
Exact Mass326.06
IUPAC Namemethyl 5-(dimethylcarbamoyl)-3-methoxycarbothioyl-2-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N(C)C)cc(C(=S)OC)c1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O6S/c1-14(2)11(16)7-5-8(12(17)20-3)10(15(18)19)9(6-7)13(22)21-4/h5-6H,1-4H3
InChIKeyKDDBKQLSKIAHLI-UHFFFAOYSA-N
XLogP1.41
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate
CID 23452882
methyl 3-fluoro-5-methyl-2-nitrobenzoate
CID 134648376
3-methoxy-N,N-dimethyl-5-nitrobenzamide
CID 59352996
methyl 3-chloro-5-methyl-2-nitrobenzoate
CID 134646508
methyl 3-cyano-5-fluoro-2-nitrobenzoate
CID 134647207
methyl 3,5-dimethyl-4-nitrobenzoate
CID 22998442
methyl 5-bromo-3-methoxy-2-nitrobenzoate
CID 3527523
methyl 5-bromo-3-fluoro-2-nitrobenzoate
CID 131273968
methyl 3-bromo-5-fluoro-2-nitrobenzoate
CID 131273964
4-amino-N,N-dimethyl-3,5-dinitrobenzamide
CID 86098772
methyl 3,5-dichloro-4-nitrobenzoate
CID 131863205
methyl 3-cyano-2-nitro-5-(trifluoromethylsulfanyl)benzoate
CID 134648130

Frequently Asked Questions

What is the IUPAC name of methyl 5-(dimethylcarbamoyl)-3-methoxycarbothioyl-2-nitrobenzoate?
The IUPAC name of methyl 5-(dimethylcarbamoyl)-3-methoxycarbothioyl-2-nitrobenzoate (CID 154149072) is methyl 5-(dimethylcarbamoyl)-3-methoxycarbothioyl-2-nitrobenzoate.
What is the SMILES notation for methyl 5-(dimethylcarbamoyl)-3-methoxycarbothioyl-2-nitrobenzoate?
The canonical SMILES for methyl 5-(dimethylcarbamoyl)-3-methoxycarbothioyl-2-nitrobenzoate is COC(=O)c1cc(C(=O)N(C)C)cc(C(=S)OC)c1[N+](=O)[O-].
What is the InChIKey of methyl 5-(dimethylcarbamoyl)-3-methoxycarbothioyl-2-nitrobenzoate?
The InChIKey is KDDBKQLSKIAHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6S/c1-14(2)11(16)7-5-8(12(17)20-3)10(15(18)19)9(6-7)13(22)21-4/h5-6H,1-4H3.
What are the key properties of methyl 5-(dimethylcarbamoyl)-3-methoxycarbothioyl-2-nitrobenzoate?
methyl 5-(dimethylcarbamoyl)-3-methoxycarbothioyl-2-nitrobenzoate has a molecular weight of 326.33 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(dimethylcarbamoyl)-3-methoxycarbothioyl-2-nitrobenzoate is sourced from PubChem (CID 154149072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).