ethyl 4-oxo-4-[[4-(propylsulfamoyl)phenyl]carbamothioylamino]but-2-enoate

C16H21N3O5S2 — CID 4932992

IUPACethyl 4-oxo-4-[[4-(propylsulfamoyl)phenyl]carbamothioylamino]but-2-enoate
SMILESCCCNS(=O)(=O)c1ccc(NC(=S)NC(=O)C=CC(=O)OCC)cc1
InChIInChI=1S/C16H21N3O5S2/c1-3-11-17-26(22,23)13-7-5-12(6-8-13)18-16(25)19-14(20)9-10-15(21)24-4-2/h5-10,17H,3-4,11H2,1-2H3,(H2,18,19,20,25)
InChIKeyBRHJKWASYSBYBP-UHFFFAOYSA-N
MW399.49 g/mol
LogP1.31
Rot. Bonds8

About ethyl 4-oxo-4-[[4-(propylsulfamoyl)phenyl]carbamothioylamino]but-2-enoate

ethyl 4-oxo-4-[[4-(propylsulfamoyl)phenyl]carbamothioylamino]but-2-enoate (PubChem CID 4932992) has the molecular formula C16H21N3O5S2 and a molecular weight of 399.49 g/mol. Its IUPAC name is ethyl 4-oxo-4-[[4-(propylsulfamoyl)phenyl]carbamothioylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[[4-(propylsulfamoyl)phenyl]carbamothioylamino]but-2-enoate
PubChem CID4932992
Molecular FormulaC16H21N3O5S2
Molecular Weight399.49 g/mol
Exact Mass399.09
IUPAC Nameethyl 4-oxo-4-[[4-(propylsulfamoyl)phenyl]carbamothioylamino]but-2-enoate
SMILESCCCNS(=O)(=O)c1ccc(NC(=S)NC(=O)C=CC(=O)OCC)cc1
InChIInChI=1S/C16H21N3O5S2/c1-3-11-17-26(22,23)13-7-5-12(6-8-13)18-16(25)19-14(20)9-10-15(21)24-4-2/h5-10,17H,3-4,11H2,1-2H3,(H2,18,19,20,25)
InChIKeyBRHJKWASYSBYBP-UHFFFAOYSA-N
XLogP1.31
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 4932903
N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]pentanamide
CID 4932989
ethyl 4-[(4-butoxyphenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 4939903
ethyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 3501991
ethyl 4-[[4-(diethylamino)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 3502192
ethyl 4-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 3514068
ethyl (E)-4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17196511
ethyl (E)-4-oxo-4-[(4-phenyldiazenylphenyl)carbamothioylamino]but-2-enoate
CID 6234621
4-propan-2-yloxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4952269
ethyl (E)-4-oxo-4-[4-(propan-2-ylsulfamoyl)anilino]but-2-enoate
CID 6231812
4-chloro-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4932898
2-methoxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4932985

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[[4-(propylsulfamoyl)phenyl]carbamothioylamino]but-2-enoate?
The IUPAC name of ethyl 4-oxo-4-[[4-(propylsulfamoyl)phenyl]carbamothioylamino]but-2-enoate (CID 4932992) is ethyl 4-oxo-4-[[4-(propylsulfamoyl)phenyl]carbamothioylamino]but-2-enoate.
What is the SMILES notation for ethyl 4-oxo-4-[[4-(propylsulfamoyl)phenyl]carbamothioylamino]but-2-enoate?
The canonical SMILES for ethyl 4-oxo-4-[[4-(propylsulfamoyl)phenyl]carbamothioylamino]but-2-enoate is CCCNS(=O)(=O)c1ccc(NC(=S)NC(=O)C=CC(=O)OCC)cc1.
What is the InChIKey of ethyl 4-oxo-4-[[4-(propylsulfamoyl)phenyl]carbamothioylamino]but-2-enoate?
The InChIKey is BRHJKWASYSBYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S2/c1-3-11-17-26(22,23)13-7-5-12(6-8-13)18-16(25)19-14(20)9-10-15(21)24-4-2/h5-10,17H,3-4,11H2,1-2H3,(H2,18,19,20,25).
What are the key properties of ethyl 4-oxo-4-[[4-(propylsulfamoyl)phenyl]carbamothioylamino]but-2-enoate?
ethyl 4-oxo-4-[[4-(propylsulfamoyl)phenyl]carbamothioylamino]but-2-enoate has a molecular weight of 399.49 g/mol, XLogP of 1.31, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[[4-(propylsulfamoyl)phenyl]carbamothioylamino]but-2-enoate is sourced from PubChem (CID 4932992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).