1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea

C25H26ClN3O2S — CID 158256927

About 1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea

1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea (PubChem CID 158256927) has the molecular formula C25H26ClN3O2S and a molecular weight of 468.02 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea
• PubChem CID: 158256927
• Molecular Formula: C25H26ClN3O2S
• Molecular Weight: 468.02 g/mol
• Exact Mass: 467.14
• IUPAC Name: 1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea
• SMILES: C=C1CCCC(N2Cc3cc(CNC(=S)Nc4ccc(C)c(Cl)c4)ccc3C2=O)C(=O)C1
• InChI: InChI=1S/C25H26ClN3O2S/c1-15-4-3-5-22(23(30)10-15)29-14-18-11-17(7-9-20(18)24(29)31)13-27-25(32)28-19-8-6-16(2)21(26)12-19/h6-9,11-12,22H,1,3-5,10,13-14H2,2H3,(H2,27,28,32)
• InChIKey: IQXQKMUZDUZZIF-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.02
LogP ≤ 5	5.16
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-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea?

The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea (CID 158256927) is 1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea.

What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea?

The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea is C=C1CCCC(N2Cc3cc(CNC(=S)Nc4ccc(C)c(Cl)c4)ccc3C2=O)C(=O)C1.

What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea?

The InChIKey is IQXQKMUZDUZZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O2S/c1-15-4-3-5-22(23(30)10-15)29-14-18-11-17(7-9-20(18)24(29)31)13-27-25(32)28-19-8-6-16(2)21(26)12-19/h6-9,11-12,22H,1,3-5,10,13-14H2,2H3,(H2,27,28,32).

What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea?

1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea has a molecular weight of 468.02 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea is sourced from PubChem (CID 158256927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).