[[2-(2,5-dioxopyrrolidin-1-yl)-1-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]ethylidene]amino]thiourea

C21H28N4O2S — CID 1277465

IUPAC[[2-(2,5-dioxopyrrolidin-1-yl)-1-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]ethylidene]amino]thiourea
SMILESCc1cc(C)c(C2(C)CC(C(CN3C(=O)CCC3=O)=NNC(N)=S)C2)c(C)c1
InChIInChI=1S/C21H28N4O2S/c1-12-7-13(2)19(14(3)8-12)21(4)9-15(10-21)16(23-24-20(22)28)11-25-17(26)5-6-18(25)27/h7-8,15H,5-6,9-11H2,1-4H3,(H3,22,24,28)
InChIKeyDJODANVEVHFTTN-UHFFFAOYSA-N
MW400.55 g/mol
LogP2.62
Rot. Bonds5

About [[2-(2,5-dioxopyrrolidin-1-yl)-1-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]ethylidene]amino]thiourea

[[2-(2,5-dioxopyrrolidin-1-yl)-1-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]ethylidene]amino]thiourea (PubChem CID 1277465) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is [[2-(2,5-dioxopyrrolidin-1-yl)-1-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]ethylidene]amino]thiourea.

Molecular Properties

Compound Name[[2-(2,5-dioxopyrrolidin-1-yl)-1-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]ethylidene]amino]thiourea
PubChem CID1277465
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name[[2-(2,5-dioxopyrrolidin-1-yl)-1-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]ethylidene]amino]thiourea
SMILESCc1cc(C)c(C2(C)CC(C(CN3C(=O)CCC3=O)=NNC(N)=S)C2)c(C)c1
InChIInChI=1S/C21H28N4O2S/c1-12-7-13(2)19(14(3)8-12)21(4)9-15(10-21)16(23-24-20(22)28)11-25-17(26)5-6-18(25)27/h7-8,15H,5-6,9-11H2,1-4H3,(H3,22,24,28)
InChIKeyDJODANVEVHFTTN-UHFFFAOYSA-N
XLogP2.62
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [[2-(2,5-dioxopyrrolidin-1-yl)-1-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]ethylidene]amino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[2-(2,5-dioxopyrrolidin-1-yl)-1-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]ethylidene]amino]thiourea?
The IUPAC name of [[2-(2,5-dioxopyrrolidin-1-yl)-1-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]ethylidene]amino]thiourea (CID 1277465) is [[2-(2,5-dioxopyrrolidin-1-yl)-1-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]ethylidene]amino]thiourea.
What is the SMILES notation for [[2-(2,5-dioxopyrrolidin-1-yl)-1-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]ethylidene]amino]thiourea?
The canonical SMILES for [[2-(2,5-dioxopyrrolidin-1-yl)-1-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]ethylidene]amino]thiourea is Cc1cc(C)c(C2(C)CC(C(CN3C(=O)CCC3=O)=NNC(N)=S)C2)c(C)c1.
What is the InChIKey of [[2-(2,5-dioxopyrrolidin-1-yl)-1-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]ethylidene]amino]thiourea?
The InChIKey is DJODANVEVHFTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-12-7-13(2)19(14(3)8-12)21(4)9-15(10-21)16(23-24-20(22)28)11-25-17(26)5-6-18(25)27/h7-8,15H,5-6,9-11H2,1-4H3,(H3,22,24,28).
What are the key properties of [[2-(2,5-dioxopyrrolidin-1-yl)-1-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]ethylidene]amino]thiourea?
[[2-(2,5-dioxopyrrolidin-1-yl)-1-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]ethylidene]amino]thiourea has a molecular weight of 400.55 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(2,5-dioxopyrrolidin-1-yl)-1-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]ethylidene]amino]thiourea is sourced from PubChem (CID 1277465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).