3-(4-chlorophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]thiourea

C26H25ClN2S — CID 5147018

About 3-(4-chlorophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]thiourea

3-(4-chlorophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]thiourea (PubChem CID 5147018) has the molecular formula C26H25ClN2S and a molecular weight of 433.02 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]thiourea.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]thiourea
• PubChem CID: 5147018
• Molecular Formula: C26H25ClN2S
• Molecular Weight: 433.02 g/mol
• Exact Mass: 432.14
• IUPAC Name: 3-(4-chlorophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]thiourea
• SMILES: CN(CCC=C1c2ccccc2CCc2ccccc21)C(=S)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C26H25ClN2S/c1-29(26(30)28-22-16-14-21(27)15-17-22)18-6-11-25-23-9-4-2-7-19(23)12-13-20-8-3-5-10-24(20)25/h2-5,7-11,14-17H,6,12-13,18H2,1H3,(H,28,30)
• InChIKey: FKWOZGMESDBYJO-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.02
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]thiourea?

The IUPAC name of 3-(4-chlorophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]thiourea (CID 5147018) is 3-(4-chlorophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]thiourea.

What is the SMILES notation for 3-(4-chlorophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]thiourea?

The canonical SMILES for 3-(4-chlorophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]thiourea is CN(CCC=C1c2ccccc2CCc2ccccc21)C(=S)Nc1ccc(Cl)cc1.

What is the InChIKey of 3-(4-chlorophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]thiourea?

The InChIKey is FKWOZGMESDBYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2S/c1-29(26(30)28-22-16-14-21(27)15-17-22)18-6-11-25-23-9-4-2-7-19(23)12-13-20-8-3-5-10-24(20)25/h2-5,7-11,14-17H,6,12-13,18H2,1H3,(H,28,30).

What are the key properties of 3-(4-chlorophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]thiourea?

3-(4-chlorophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]thiourea has a molecular weight of 433.02 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]thiourea is sourced from PubChem (CID 5147018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).