methyl 2-[(4-carbamothioyl-2-methylphenyl)sulfonylamino]propanoate

C12H16N2O4S2 — CID 106997902

IUPACmethyl 2-[(4-carbamothioyl-2-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)c1ccc(C(N)=S)cc1C
InChIInChI=1S/C12H16N2O4S2/c1-7-6-9(11(13)19)4-5-10(7)20(16,17)14-8(2)12(15)18-3/h4-6,8,14H,1-3H3,(H2,13,19)
InChIKeyKTKZSMRTJUAEOZ-UHFFFAOYSA-N
MW316.40 g/mol
LogP0.47
Rot. Bonds5

About methyl 2-[(4-carbamothioyl-2-methylphenyl)sulfonylamino]propanoate

methyl 2-[(4-carbamothioyl-2-methylphenyl)sulfonylamino]propanoate (PubChem CID 106997902) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is methyl 2-[(4-carbamothioyl-2-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(4-carbamothioyl-2-methylphenyl)sulfonylamino]propanoate
PubChem CID106997902
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Namemethyl 2-[(4-carbamothioyl-2-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)c1ccc(C(N)=S)cc1C
InChIInChI=1S/C12H16N2O4S2/c1-7-6-9(11(13)19)4-5-10(7)20(16,17)14-8(2)12(15)18-3/h4-6,8,14H,1-3H3,(H2,13,19)
InChIKeyKTKZSMRTJUAEOZ-UHFFFAOYSA-N
XLogP0.47
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.47
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

4-(1-methoxypentan-2-ylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106998297
4-[4-(dimethylamino)butan-2-ylsulfamoyl]-3-methylbenzenecarbothioamide
CID 106997922
methyl 2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]propanoate
CID 81327925
4-(2-ethoxyethylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106997779
4-[(4-fluorophenyl)sulfamoyl]-3-methylbenzenecarbothioamide
CID 106997583
4-[(2-hydroxycyclohexyl)sulfamoyl]-3-methylbenzenecarbothioamide
CID 106998093
methyl 2-[(4-methoxy-3-methylphenyl)sulfonylamino]propanoate
CID 54937802
4-ethyl-3-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
CID 60780469
methyl (2S)-2-[(4-bromo-2-fluorophenyl)sulfonylamino]propanoate
CID 104889696
2-[(4-carbamothioyl-3-methylphenyl)sulfonylamino]propanamide
CID 106920045
methyl 2-[(5-amino-2-fluoro-3-methylphenyl)sulfonylamino]propanoate
CID 80646487
methyl (2S)-2-(benzenesulfonamido)propanoate
CID 10857687

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-carbamothioyl-2-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 2-[(4-carbamothioyl-2-methylphenyl)sulfonylamino]propanoate (CID 106997902) is methyl 2-[(4-carbamothioyl-2-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 2-[(4-carbamothioyl-2-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 2-[(4-carbamothioyl-2-methylphenyl)sulfonylamino]propanoate is COC(=O)C(C)NS(=O)(=O)c1ccc(C(N)=S)cc1C.
What is the InChIKey of methyl 2-[(4-carbamothioyl-2-methylphenyl)sulfonylamino]propanoate?
The InChIKey is KTKZSMRTJUAEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-7-6-9(11(13)19)4-5-10(7)20(16,17)14-8(2)12(15)18-3/h4-6,8,14H,1-3H3,(H2,13,19).
What are the key properties of methyl 2-[(4-carbamothioyl-2-methylphenyl)sulfonylamino]propanoate?
methyl 2-[(4-carbamothioyl-2-methylphenyl)sulfonylamino]propanoate has a molecular weight of 316.40 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-carbamothioyl-2-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 106997902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).