[[benzo[e][1]benzofuran-2-yl-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]methylidene]amino]thiourea

C28H29N3OS — CID 5181672

IUPAC[[benzo[e][1]benzofuran-2-yl-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]methylidene]amino]thiourea
SMILESCc1cc(C)c(C2(C)CC(C(=NNC(N)=S)c3cc4c(ccc5ccccc54)o3)C2)c(C)c1
InChIInChI=1S/C28H29N3OS/c1-16-11-17(2)25(18(3)12-16)28(4)14-20(15-28)26(30-31-27(29)33)24-13-22-21-8-6-5-7-19(21)9-10-23(22)32-24/h5-13,20H,14-15H2,1-4H3,(H3,29,31,33)
InChIKeyQUKOAPNSFJVDQA-UHFFFAOYSA-N
MW455.63 g/mol
LogP6.42
Rot. Bonds4

About [[benzo[e][1]benzofuran-2-yl-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]methylidene]amino]thiourea

[[benzo[e][1]benzofuran-2-yl-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]methylidene]amino]thiourea (PubChem CID 5181672) has the molecular formula C28H29N3OS and a molecular weight of 455.63 g/mol. Its IUPAC name is [[benzo[e][1]benzofuran-2-yl-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]methylidene]amino]thiourea.

Molecular Properties

Compound Name[[benzo[e][1]benzofuran-2-yl-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]methylidene]amino]thiourea
PubChem CID5181672
Molecular FormulaC28H29N3OS
Molecular Weight455.63 g/mol
Exact Mass455.20
IUPAC Name[[benzo[e][1]benzofuran-2-yl-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]methylidene]amino]thiourea
SMILESCc1cc(C)c(C2(C)CC(C(=NNC(N)=S)c3cc4c(ccc5ccccc54)o3)C2)c(C)c1
InChIInChI=1S/C28H29N3OS/c1-16-11-17(2)25(18(3)12-16)28(4)14-20(15-28)26(30-31-27(29)33)24-13-22-21-8-6-5-7-19(21)9-10-23(22)32-24/h5-13,20H,14-15H2,1-4H3,(H3,29,31,33)
InChIKeyQUKOAPNSFJVDQA-UHFFFAOYSA-N
XLogP6.42
TPSA63.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.63
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [[benzo[e][1]benzofuran-2-yl-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]methylidene]amino]thiourea with MolForge

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Related Compounds

[[benzo[e][1]benzofuran-2-yl-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]methylidene]amino]urea
CID 4993860
[[2-(2,5-dioxopyrrolidin-1-yl)-1-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]ethylidene]amino]thiourea
CID 1277465
1-[(Z)-1-benzo[e][1]benzofuran-2-ylethylideneamino]-3-methylthiourea
CID 9071713
[[(5-bromo-1-benzofuran-2-yl)-(3-methyl-3-phenylcyclobutyl)methylidene]amino]urea
CID 1284624
ethyl benzo[e][1]benzofuran-2-carboxylate
CID 738036
N,N-dimethylbenzo[e][1]benzofuran-2-carboxamide
CID 2990859
[(Z)-1-dibenzofuran-2-ylethylideneamino]thiourea
CID 165411735
N-[1-(2,5-dimethylphenyl)ethyl]benzo[e][1]benzofuran-2-carboxamide
CID 53281445
4-amino-N-[(Z)-1-benzo[e][1]benzofuran-2-ylethylideneamino]benzamide
CID 9070813
N-[(2R)-3-methylbutan-2-yl]benzo[e][1]benzofuran-2-carboxamide
CID 100565674
N-[(E)-(3-bromo-4-methylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 6876424
N-[(3-bromo-4-methylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 1003012

Frequently Asked Questions

What is the IUPAC name of [[benzo[e][1]benzofuran-2-yl-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]methylidene]amino]thiourea?
The IUPAC name of [[benzo[e][1]benzofuran-2-yl-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]methylidene]amino]thiourea (CID 5181672) is [[benzo[e][1]benzofuran-2-yl-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]methylidene]amino]thiourea.
What is the SMILES notation for [[benzo[e][1]benzofuran-2-yl-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]methylidene]amino]thiourea?
The canonical SMILES for [[benzo[e][1]benzofuran-2-yl-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]methylidene]amino]thiourea is Cc1cc(C)c(C2(C)CC(C(=NNC(N)=S)c3cc4c(ccc5ccccc54)o3)C2)c(C)c1.
What is the InChIKey of [[benzo[e][1]benzofuran-2-yl-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]methylidene]amino]thiourea?
The InChIKey is QUKOAPNSFJVDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3OS/c1-16-11-17(2)25(18(3)12-16)28(4)14-20(15-28)26(30-31-27(29)33)24-13-22-21-8-6-5-7-19(21)9-10-23(22)32-24/h5-13,20H,14-15H2,1-4H3,(H3,29,31,33).
What are the key properties of [[benzo[e][1]benzofuran-2-yl-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]methylidene]amino]thiourea?
[[benzo[e][1]benzofuran-2-yl-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]methylidene]amino]thiourea has a molecular weight of 455.63 g/mol, XLogP of 6.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[benzo[e][1]benzofuran-2-yl-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]methylidene]amino]thiourea is sourced from PubChem (CID 5181672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).