ethyl 4-[[3-(dimethylsulfamoyl)benzoyl]carbamothioyl]piperazine-1-carboxylate

C17H24N4O5S2 — CID 5194152

IUPACethyl 4-[[3-(dimethylsulfamoyl)benzoyl]carbamothioyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1
InChIInChI=1S/C17H24N4O5S2/c1-4-26-17(23)21-10-8-20(9-11-21)16(27)18-15(22)13-6-5-7-14(12-13)28(24,25)19(2)3/h5-7,12H,4,8-11H2,1-3H3,(H,18,22,27)
InChIKeyOAHQDXXECIHUOB-UHFFFAOYSA-N
MW428.54 g/mol
LogP0.73
Rot. Bonds4

About ethyl 4-[[3-(dimethylsulfamoyl)benzoyl]carbamothioyl]piperazine-1-carboxylate

ethyl 4-[[3-(dimethylsulfamoyl)benzoyl]carbamothioyl]piperazine-1-carboxylate (PubChem CID 5194152) has the molecular formula C17H24N4O5S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is ethyl 4-[[3-(dimethylsulfamoyl)benzoyl]carbamothioyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-(dimethylsulfamoyl)benzoyl]carbamothioyl]piperazine-1-carboxylate
PubChem CID5194152
Molecular FormulaC17H24N4O5S2
Molecular Weight428.54 g/mol
Exact Mass428.12
IUPAC Nameethyl 4-[[3-(dimethylsulfamoyl)benzoyl]carbamothioyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1
InChIInChI=1S/C17H24N4O5S2/c1-4-26-17(23)21-10-8-20(9-11-21)16(27)18-15(22)13-6-5-7-14(12-13)28(24,25)19(2)3/h5-7,12H,4,8-11H2,1-3H3,(H,18,22,27)
InChIKeyOAHQDXXECIHUOB-UHFFFAOYSA-N
XLogP0.73
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-(dimethylsulfamoyl)benzoyl]piperazine-1-carboxylate
CID 3308115
ethyl 1-[[3-(dimethylsulfamoyl)benzoyl]amino]cyclohexane-1-carboxylate
CID 55969208
ethyl 4-[3-(cyclopropylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 109062305
ethyl 1-[(3-methylbenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231025
ethyl 4-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate
CID 39975363
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960640
3-(dimethylsulfamoyl)-N-(2-ethoxyphenyl)benzamide
CID 2591093
3-(dimethylsulfamoyl)-N-(1-propylpiperidin-4-yl)benzamide
CID 9264466
1-[[3-(dimethylsulfamoyl)phenyl]carbamothioyl]piperidine-4-carboxamide
CID 8627230
ethyl 2-chloro-4-[[3-(dimethylsulfamoyl)benzoyl]amino]benzoate
CID 100625550
ethyl 4-[[3-(propylsulfamoyl)benzoyl]amino]piperidine-1-carboxylate
CID 109061890
3-(dimethylsulfamoyl)-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 8923186

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(dimethylsulfamoyl)benzoyl]carbamothioyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[3-(dimethylsulfamoyl)benzoyl]carbamothioyl]piperazine-1-carboxylate (CID 5194152) is ethyl 4-[[3-(dimethylsulfamoyl)benzoyl]carbamothioyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3-(dimethylsulfamoyl)benzoyl]carbamothioyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3-(dimethylsulfamoyl)benzoyl]carbamothioyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=S)NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1.
What is the InChIKey of ethyl 4-[[3-(dimethylsulfamoyl)benzoyl]carbamothioyl]piperazine-1-carboxylate?
The InChIKey is OAHQDXXECIHUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5S2/c1-4-26-17(23)21-10-8-20(9-11-21)16(27)18-15(22)13-6-5-7-14(12-13)28(24,25)19(2)3/h5-7,12H,4,8-11H2,1-3H3,(H,18,22,27).
What are the key properties of ethyl 4-[[3-(dimethylsulfamoyl)benzoyl]carbamothioyl]piperazine-1-carboxylate?
ethyl 4-[[3-(dimethylsulfamoyl)benzoyl]carbamothioyl]piperazine-1-carboxylate has a molecular weight of 428.54 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(dimethylsulfamoyl)benzoyl]carbamothioyl]piperazine-1-carboxylate is sourced from PubChem (CID 5194152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).