1-benzyl-3-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]urea

C17H21N3O3S — CID 51896521

IUPAC1-benzyl-3-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]urea
SMILESO=C(NCc1ccccc1)N[C@H]1CCCC[C@H]1N1C(=O)CSC1=O
InChIInChI=1S/C17H21N3O3S/c21-15-11-24-17(23)20(15)14-9-5-4-8-13(14)19-16(22)18-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H2,18,19,22)/t13-,14+/m0/s1
InChIKeyZKZRDVLKQXLODR-UONOGXRCSA-N
MW347.44 g/mol
LogP2.49
Rot. Bonds4

About 1-benzyl-3-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]urea

1-benzyl-3-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]urea (PubChem CID 51896521) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-benzyl-3-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]urea
PubChem CID51896521
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name1-benzyl-3-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]urea
SMILESO=C(NCc1ccccc1)N[C@H]1CCCC[C@H]1N1C(=O)CSC1=O
InChIInChI=1S/C17H21N3O3S/c21-15-11-24-17(23)20(15)14-9-5-4-8-13(14)19-16(22)18-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H2,18,19,22)/t13-,14+/m0/s1
InChIKeyZKZRDVLKQXLODR-UONOGXRCSA-N
XLogP2.49
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2S)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-2-indol-1-ylacetamide
CID 51896526
2-(benzimidazol-1-yl)-N-[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]acetamide
CID 51896536
N-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-2-phenyltriazole-4-carboxamide
CID 51896525
1-benzyl-3-(2,2-dimethylcyclohexyl)urea
CID 103751631
N-[2-(benzylcarbamoylamino)cyclohexyl]-2-thiophen-2-ylacetamide
CID 23733080
1-benzyl-3-[(3R,4R)-3-hydroxypiperidin-4-yl]urea;hydrochloride
CID 154906200
6-chloro-N-[(1R,2S)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-oxochromene-2-carboxamide
CID 35569593
1-benzyl-3-[(1R,2S)-2-(3,3-dimethylpiperidine-1-carbonyl)cyclohexyl]urea
CID 89490434
1-benzyl-3-spiro[2.4]heptan-2-ylurea
CID 131137817
1-benzyl-3-(1-methylpiperidin-4-yl)urea
CID 11543306
1-[(4-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]urea
CID 94797733
1-benzyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 103760232

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]urea?
The IUPAC name of 1-benzyl-3-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]urea (CID 51896521) is 1-benzyl-3-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]urea.
What is the SMILES notation for 1-benzyl-3-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]urea?
The canonical SMILES for 1-benzyl-3-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]urea is O=C(NCc1ccccc1)N[C@H]1CCCC[C@H]1N1C(=O)CSC1=O.
What is the InChIKey of 1-benzyl-3-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]urea?
The InChIKey is ZKZRDVLKQXLODR-UONOGXRCSA-N. The full InChI is InChI=1S/C17H21N3O3S/c21-15-11-24-17(23)20(15)14-9-5-4-8-13(14)19-16(22)18-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H2,18,19,22)/t13-,14+/m0/s1.
What are the key properties of 1-benzyl-3-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]urea?
1-benzyl-3-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]urea has a molecular weight of 347.44 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]urea is sourced from PubChem (CID 51896521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).