O-ethyl 4-(ethylsulfamoyl)-3-methylbenzenecarbothioate

C12H17NO3S2 — CID 54518369

IUPACO-ethyl 4-(ethylsulfamoyl)-3-methylbenzenecarbothioate
SMILESCCNS(=O)(=O)c1ccc(C(=S)OCC)cc1C
InChIInChI=1S/C12H17NO3S2/c1-4-13-18(14,15)11-7-6-10(8-9(11)3)12(17)16-5-2/h6-8,13H,4-5H2,1-3H3
InChIKeyYNZRXYDEGRRXGA-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.01
Rot. Bonds5

About O-ethyl 4-(ethylsulfamoyl)-3-methylbenzenecarbothioate

O-ethyl 4-(ethylsulfamoyl)-3-methylbenzenecarbothioate (PubChem CID 54518369) has the molecular formula C12H17NO3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is O-ethyl 4-(ethylsulfamoyl)-3-methylbenzenecarbothioate.

Molecular Properties

Compound NameO-ethyl 4-(ethylsulfamoyl)-3-methylbenzenecarbothioate
PubChem CID54518369
Molecular FormulaC12H17NO3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC NameO-ethyl 4-(ethylsulfamoyl)-3-methylbenzenecarbothioate
SMILESCCNS(=O)(=O)c1ccc(C(=S)OCC)cc1C
InChIInChI=1S/C12H17NO3S2/c1-4-13-18(14,15)11-7-6-10(8-9(11)3)12(17)16-5-2/h6-8,13H,4-5H2,1-3H3
InChIKeyYNZRXYDEGRRXGA-UHFFFAOYSA-N
XLogP2.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(ethylsulfamoyl)-3-methylbenzoate
CID 54478555
4-(2-ethoxyethylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106997779
methyl 3-methyl-4-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 120716326
3-methyl-4-[(1-methylcyclopentyl)methylsulfamoyl]benzenecarbothioamide
CID 106998240
3-methyl-4-[(5-methylfuran-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 106998104
3-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 106998420
4-(2-cyclopentylethylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106997804
4-(furan-3-ylmethylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106998562
3-methyl-4-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide
CID 106998653
4-[(4-bromothiophen-2-yl)methylsulfamoyl]-3-methylbenzenecarbothioamide
CID 106998289
methyl 2-[(4-carbamothioyl-2-methylphenyl)sulfonylamino]propanoate
CID 106997902
ethyl 2-(ethylsulfamoyl)benzoate
CID 18338374

Frequently Asked Questions

What is the IUPAC name of O-ethyl 4-(ethylsulfamoyl)-3-methylbenzenecarbothioate?
The IUPAC name of O-ethyl 4-(ethylsulfamoyl)-3-methylbenzenecarbothioate (CID 54518369) is O-ethyl 4-(ethylsulfamoyl)-3-methylbenzenecarbothioate.
What is the SMILES notation for O-ethyl 4-(ethylsulfamoyl)-3-methylbenzenecarbothioate?
The canonical SMILES for O-ethyl 4-(ethylsulfamoyl)-3-methylbenzenecarbothioate is CCNS(=O)(=O)c1ccc(C(=S)OCC)cc1C.
What is the InChIKey of O-ethyl 4-(ethylsulfamoyl)-3-methylbenzenecarbothioate?
The InChIKey is YNZRXYDEGRRXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S2/c1-4-13-18(14,15)11-7-6-10(8-9(11)3)12(17)16-5-2/h6-8,13H,4-5H2,1-3H3.
What are the key properties of O-ethyl 4-(ethylsulfamoyl)-3-methylbenzenecarbothioate?
O-ethyl 4-(ethylsulfamoyl)-3-methylbenzenecarbothioate has a molecular weight of 287.41 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 4-(ethylsulfamoyl)-3-methylbenzenecarbothioate is sourced from PubChem (CID 54518369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).