O-methyl N-[4-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-7-yl]carbamothioate

C10H12N4O4S2 — CID 10495620

IUPACO-methyl N-[4-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-7-yl]carbamothioate
SMILESCOC(=S)Nc1ccc(S(=O)(=O)N(C)C)c2nonc12
InChIInChI=1S/C10H12N4O4S2/c1-14(2)20(15,16)7-5-4-6(11-10(19)17-3)8-9(7)13-18-12-8/h4-5H,1-3H3,(H,11,19)
InChIKeyHVEVWBUAPVWEBE-UHFFFAOYSA-N
MW316.36 g/mol
LogP0.82
Rot. Bonds3

About O-methyl N-[4-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-7-yl]carbamothioate

O-methyl N-[4-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-7-yl]carbamothioate (PubChem CID 10495620) has the molecular formula C10H12N4O4S2 and a molecular weight of 316.36 g/mol. Its IUPAC name is O-methyl N-[4-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-7-yl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[4-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-7-yl]carbamothioate
PubChem CID10495620
Molecular FormulaC10H12N4O4S2
Molecular Weight316.36 g/mol
Exact Mass316.03
IUPAC NameO-methyl N-[4-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-7-yl]carbamothioate
SMILESCOC(=S)Nc1ccc(S(=O)(=O)N(C)C)c2nonc12
InChIInChI=1S/C10H12N4O4S2/c1-14(2)20(15,16)7-5-4-6(11-10(19)17-3)8-9(7)13-18-12-8/h4-5H,1-3H3,(H,11,19)
InChIKeyHVEVWBUAPVWEBE-UHFFFAOYSA-N
XLogP0.82
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-methyl N-[4-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-7-yl]carbamothioate?
The IUPAC name of O-methyl N-[4-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-7-yl]carbamothioate (CID 10495620) is O-methyl N-[4-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-7-yl]carbamothioate.
What is the SMILES notation for O-methyl N-[4-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-7-yl]carbamothioate?
The canonical SMILES for O-methyl N-[4-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-7-yl]carbamothioate is COC(=S)Nc1ccc(S(=O)(=O)N(C)C)c2nonc12.
What is the InChIKey of O-methyl N-[4-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-7-yl]carbamothioate?
The InChIKey is HVEVWBUAPVWEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4S2/c1-14(2)20(15,16)7-5-4-6(11-10(19)17-3)8-9(7)13-18-12-8/h4-5H,1-3H3,(H,11,19).
What are the key properties of O-methyl N-[4-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-7-yl]carbamothioate?
O-methyl N-[4-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-7-yl]carbamothioate has a molecular weight of 316.36 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[4-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-7-yl]carbamothioate is sourced from PubChem (CID 10495620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).