ethyl 2-[(5-carbamothioyl-2-methylphenyl)sulfamoyl]acetate

C12H16N2O4S2 — CID 62104646

IUPACethyl 2-[(5-carbamothioyl-2-methylphenyl)sulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Nc1cc(C(N)=S)ccc1C
InChIInChI=1S/C12H16N2O4S2/c1-3-18-11(15)7-20(16,17)14-10-6-9(12(13)19)5-4-8(10)2/h4-6,14H,3,7H2,1-2H3,(H2,13,19)
InChIKeyJQNZTPWCVZZOHQ-UHFFFAOYSA-N
MW316.40 g/mol
LogP0.93
Rot. Bonds6

About ethyl 2-[(5-carbamothioyl-2-methylphenyl)sulfamoyl]acetate

ethyl 2-[(5-carbamothioyl-2-methylphenyl)sulfamoyl]acetate (PubChem CID 62104646) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is ethyl 2-[(5-carbamothioyl-2-methylphenyl)sulfamoyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-carbamothioyl-2-methylphenyl)sulfamoyl]acetate
PubChem CID62104646
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Nameethyl 2-[(5-carbamothioyl-2-methylphenyl)sulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Nc1cc(C(N)=S)ccc1C
InChIInChI=1S/C12H16N2O4S2/c1-3-18-11(15)7-20(16,17)14-10-6-9(12(13)19)5-4-8(10)2/h4-6,14H,3,7H2,1-2H3,(H2,13,19)
InChIKeyJQNZTPWCVZZOHQ-UHFFFAOYSA-N
XLogP0.93
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(carboxymethylsulfonylamino)-4-methylbenzoic acid
CID 43715539
methyl 3-(ethylsulfonylamino)-4-methylbenzoate
CID 6466185
ethyl 2-[(2-hydroxyphenyl)sulfamoyl]acetate
CID 54952211
(5-carbamothioyl-2-methylphenyl)urea
CID 62104099
ethyl 2-[(3-amino-2-methylphenyl)sulfamoyl]acetate
CID 54952571
3-(azepan-1-ylsulfonylamino)-4-methylbenzenecarbothioamide
CID 62105771
ethyl 2-(2-bromo-4-carbamothioylanilino)acetate
CID 82805016
ethyl 2-[(4-amino-2-methoxyphenyl)sulfamoyl]acetate
CID 61456593
ethyl 2-[(3-bromo-2-methylphenyl)sulfamoyl]acetate
CID 107640763
ethyl 2-[(5-amino-2-chlorophenyl)sulfamoyl]acetate
CID 54952001
ethyl 2-[(4-amino-2-cyanophenyl)sulfamoyl]acetate
CID 61456595
2-methylpropyl N-(5-carbamothioyl-2-methylphenyl)carbamate
CID 55037007

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-carbamothioyl-2-methylphenyl)sulfamoyl]acetate?
The IUPAC name of ethyl 2-[(5-carbamothioyl-2-methylphenyl)sulfamoyl]acetate (CID 62104646) is ethyl 2-[(5-carbamothioyl-2-methylphenyl)sulfamoyl]acetate.
What is the SMILES notation for ethyl 2-[(5-carbamothioyl-2-methylphenyl)sulfamoyl]acetate?
The canonical SMILES for ethyl 2-[(5-carbamothioyl-2-methylphenyl)sulfamoyl]acetate is CCOC(=O)CS(=O)(=O)Nc1cc(C(N)=S)ccc1C.
What is the InChIKey of ethyl 2-[(5-carbamothioyl-2-methylphenyl)sulfamoyl]acetate?
The InChIKey is JQNZTPWCVZZOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-3-18-11(15)7-20(16,17)14-10-6-9(12(13)19)5-4-8(10)2/h4-6,14H,3,7H2,1-2H3,(H2,13,19).
What are the key properties of ethyl 2-[(5-carbamothioyl-2-methylphenyl)sulfamoyl]acetate?
ethyl 2-[(5-carbamothioyl-2-methylphenyl)sulfamoyl]acetate has a molecular weight of 316.40 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-carbamothioyl-2-methylphenyl)sulfamoyl]acetate is sourced from PubChem (CID 62104646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).