1-[4-(2,6-dioxopiperidin-1-yl)phenyl]-3-(4-phenoxyphenyl)thiourea

C24H21N3O3S — CID 43076285

IUPAC1-[4-(2,6-dioxopiperidin-1-yl)phenyl]-3-(4-phenoxyphenyl)thiourea
SMILESO=C1CCCC(=O)N1c1ccc(NC(=S)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C24H21N3O3S/c28-22-7-4-8-23(29)27(22)19-13-9-17(10-14-19)25-24(31)26-18-11-15-21(16-12-18)30-20-5-2-1-3-6-20/h1-3,5-6,9-16H,4,7-8H2,(H2,25,26,31)
InChIKeyASYOCLASGBFMBK-UHFFFAOYSA-N
MW431.52 g/mol
LogP5.33
Rot. Bonds5

About 1-[4-(2,6-dioxopiperidin-1-yl)phenyl]-3-(4-phenoxyphenyl)thiourea

1-[4-(2,6-dioxopiperidin-1-yl)phenyl]-3-(4-phenoxyphenyl)thiourea (PubChem CID 43076285) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 1-[4-(2,6-dioxopiperidin-1-yl)phenyl]-3-(4-phenoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[4-(2,6-dioxopiperidin-1-yl)phenyl]-3-(4-phenoxyphenyl)thiourea
PubChem CID43076285
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Name1-[4-(2,6-dioxopiperidin-1-yl)phenyl]-3-(4-phenoxyphenyl)thiourea
SMILESO=C1CCCC(=O)N1c1ccc(NC(=S)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C24H21N3O3S/c28-22-7-4-8-23(29)27(22)19-13-9-17(10-14-19)25-24(31)26-18-11-15-21(16-12-18)30-20-5-2-1-3-6-20/h1-3,5-6,9-16H,4,7-8H2,(H2,25,26,31)
InChIKeyASYOCLASGBFMBK-UHFFFAOYSA-N
XLogP5.33
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dioxopiperidin-1-yl)phenyl]-3-(4-phenoxyphenyl)thiourea?
The IUPAC name of 1-[4-(2,6-dioxopiperidin-1-yl)phenyl]-3-(4-phenoxyphenyl)thiourea (CID 43076285) is 1-[4-(2,6-dioxopiperidin-1-yl)phenyl]-3-(4-phenoxyphenyl)thiourea.
What is the SMILES notation for 1-[4-(2,6-dioxopiperidin-1-yl)phenyl]-3-(4-phenoxyphenyl)thiourea?
The canonical SMILES for 1-[4-(2,6-dioxopiperidin-1-yl)phenyl]-3-(4-phenoxyphenyl)thiourea is O=C1CCCC(=O)N1c1ccc(NC(=S)Nc2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 1-[4-(2,6-dioxopiperidin-1-yl)phenyl]-3-(4-phenoxyphenyl)thiourea?
The InChIKey is ASYOCLASGBFMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c28-22-7-4-8-23(29)27(22)19-13-9-17(10-14-19)25-24(31)26-18-11-15-21(16-12-18)30-20-5-2-1-3-6-20/h1-3,5-6,9-16H,4,7-8H2,(H2,25,26,31).
What are the key properties of 1-[4-(2,6-dioxopiperidin-1-yl)phenyl]-3-(4-phenoxyphenyl)thiourea?
1-[4-(2,6-dioxopiperidin-1-yl)phenyl]-3-(4-phenoxyphenyl)thiourea has a molecular weight of 431.52 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dioxopiperidin-1-yl)phenyl]-3-(4-phenoxyphenyl)thiourea is sourced from PubChem (CID 43076285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).