1-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]-3-phenylurea

C18H20N4O5S — CID 68556328

IUPAC1-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]-3-phenylurea
SMILESO=C1CN(c2ccc(CCCNC(=O)Nc3ccccc3)cc2O)S(=O)(=O)N1
InChIInChI=1S/C18H20N4O5S/c23-16-11-13(8-9-15(16)22-12-17(24)21-28(22,26)27)5-4-10-19-18(25)20-14-6-2-1-3-7-14/h1-3,6-9,11,23H,4-5,10,12H2,(H,21,24)(H2,19,20,25)
InChIKeyXKLXQNFDJNYSEM-UHFFFAOYSA-N
MW404.45 g/mol
LogP1.33
Rot. Bonds6

About 1-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]-3-phenylurea

1-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]-3-phenylurea (PubChem CID 68556328) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is 1-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]-3-phenylurea
PubChem CID68556328
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Name1-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]-3-phenylurea
SMILESO=C1CN(c2ccc(CCCNC(=O)Nc3ccccc3)cc2O)S(=O)(=O)N1
InChIInChI=1S/C18H20N4O5S/c23-16-11-13(8-9-15(16)22-12-17(24)21-28(22,26)27)5-4-10-19-18(25)20-14-6-2-1-3-7-14/h1-3,6-9,11,23H,4-5,10,12H2,(H,21,24)(H2,19,20,25)
InChIKeyXKLXQNFDJNYSEM-UHFFFAOYSA-N
XLogP1.33
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-hydroxy-4-[2-(4-phenoxyphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 24970101
3-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]-N-methylbenzamide
CID 24955385
1-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylurea
CID 48559749
1-[2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl]-N,N-dimethylmethanesulfonamide
CID 59850298
1-phenyl-3-[3-(4-sulfamoylphenyl)propyl]urea
CID 110293756
1-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3-(3-methylbutyl)urea
CID 166165184
5-[2-hydroxy-4-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione
CID 69090727
1-[2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)ethyl]-3-phenylurea
CID 110776177
5-[2-hydroxy-4-(1H-pyrrol-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171351142
1-(4-phenylphenyl)-3-(3-phenylpropyl)urea
CID 108867243
tert-butyl 2-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]azepane-1-carboxylate
CID 24969057
3,4-dichloro-N-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzenesulfonamide;3-[4-[ethyl-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]sulfamoyl]phenyl]propanoic acid
CID 87690119

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]-3-phenylurea?
The IUPAC name of 1-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]-3-phenylurea (CID 68556328) is 1-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]-3-phenylurea.
What is the SMILES notation for 1-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]-3-phenylurea?
The canonical SMILES for 1-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]-3-phenylurea is O=C1CN(c2ccc(CCCNC(=O)Nc3ccccc3)cc2O)S(=O)(=O)N1.
What is the InChIKey of 1-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]-3-phenylurea?
The InChIKey is XKLXQNFDJNYSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S/c23-16-11-13(8-9-15(16)22-12-17(24)21-28(22,26)27)5-4-10-19-18(25)20-14-6-2-1-3-7-14/h1-3,6-9,11,23H,4-5,10,12H2,(H,21,24)(H2,19,20,25).
What are the key properties of 1-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]-3-phenylurea?
1-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]-3-phenylurea has a molecular weight of 404.45 g/mol, XLogP of 1.33, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]-3-phenylurea is sourced from PubChem (CID 68556328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).