1-(4-bromophenyl)-3-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]thiourea

C22H21BrN2O2S — CID 142038015

About 1-(4-bromophenyl)-3-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]thiourea

1-(4-bromophenyl)-3-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]thiourea (PubChem CID 142038015) has the molecular formula C22H21BrN2O2S and a molecular weight of 457.39 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]thiourea.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-3-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]thiourea
• PubChem CID: 142038015
• Molecular Formula: C22H21BrN2O2S
• Molecular Weight: 457.39 g/mol
• Exact Mass: 456.05
• IUPAC Name: 1-(4-bromophenyl)-3-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]thiourea
• SMILES: C=C1CC2COC(=O)C2(Cc2ccc(NC(=S)Nc3ccc(Br)cc3)cc2)C1
• InChI: InChI=1S/C22H21BrN2O2S/c1-14-10-16-13-27-20(26)22(16,11-14)12-15-2-6-18(7-3-15)24-21(28)25-19-8-4-17(23)5-9-19/h2-9,16H,1,10-13H2,(H2,24,25,28)
• InChIKey: DJTFTBBKUOTWRT-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.39
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]thiourea?

The IUPAC name of 1-(4-bromophenyl)-3-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]thiourea (CID 142038015) is 1-(4-bromophenyl)-3-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]thiourea.

What is the SMILES notation for 1-(4-bromophenyl)-3-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]thiourea?

The canonical SMILES for 1-(4-bromophenyl)-3-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]thiourea is C=C1CC2COC(=O)C2(Cc2ccc(NC(=S)Nc3ccc(Br)cc3)cc2)C1.

What is the InChIKey of 1-(4-bromophenyl)-3-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]thiourea?

The InChIKey is DJTFTBBKUOTWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O2S/c1-14-10-16-13-27-20(26)22(16,11-14)12-15-2-6-18(7-3-15)24-21(28)25-19-8-4-17(23)5-9-19/h2-9,16H,1,10-13H2,(H2,24,25,28).

What are the key properties of 1-(4-bromophenyl)-3-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]thiourea?

1-(4-bromophenyl)-3-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]thiourea has a molecular weight of 457.39 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-3-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]thiourea is sourced from PubChem (CID 142038015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).