1-(2-cyclopentylphenyl)-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea

C28H27F3N6OS — CID 123419318

About 1-(2-cyclopentylphenyl)-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea

1-(2-cyclopentylphenyl)-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea (PubChem CID 123419318) has the molecular formula C28H27F3N6OS and a molecular weight of 552.63 g/mol. Its IUPAC name is 1-(2-cyclopentylphenyl)-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea.

Molecular Properties

• Compound Name: 1-(2-cyclopentylphenyl)-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea
• PubChem CID: 123419318
• Molecular Formula: C28H27F3N6OS
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.19
• IUPAC Name: 1-(2-cyclopentylphenyl)-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea
• SMILES: N/C(=N\C=N\c1ccc(OC(F)(F)F)cc1)c1ccc(/C=N\NC(=S)Nc2ccccc2C2CCCC2)cc1
• InChI: InChI=1S/C28H27F3N6OS/c29-28(30,31)38-23-15-13-22(14-16-23)33-18-34-26(32)21-11-9-19(10-12-21)17-35-37-27(39)36-25-8-4-3-7-24(25)20-5-1-2-6-20/h3-4,7-18,20H,1-2,5-6H2,(H2,32,33,34)(H2,36,37,39)/b35-17-
• InChIKey: HYUPDWLPFPWXSL-QMRORBIVSA-N
• XLogP: 6.63
• TPSA: 96.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopentylphenyl)-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea?

The IUPAC name of 1-(2-cyclopentylphenyl)-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea (CID 123419318) is 1-(2-cyclopentylphenyl)-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea.

What is the SMILES notation for 1-(2-cyclopentylphenyl)-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea?

The canonical SMILES for 1-(2-cyclopentylphenyl)-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea is N/C(=N\C=N\c1ccc(OC(F)(F)F)cc1)c1ccc(/C=N\NC(=S)Nc2ccccc2C2CCCC2)cc1.

What is the InChIKey of 1-(2-cyclopentylphenyl)-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea?

The InChIKey is HYUPDWLPFPWXSL-QMRORBIVSA-N. The full InChI is InChI=1S/C28H27F3N6OS/c29-28(30,31)38-23-15-13-22(14-16-23)33-18-34-26(32)21-11-9-19(10-12-21)17-35-37-27(39)36-25-8-4-3-7-24(25)20-5-1-2-6-20/h3-4,7-18,20H,1-2,5-6H2,(H2,32,33,34)(H2,36,37,39)/b35-17-.

What are the key properties of 1-(2-cyclopentylphenyl)-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea?

1-(2-cyclopentylphenyl)-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea has a molecular weight of 552.63 g/mol, XLogP of 6.63, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-cyclopentylphenyl)-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 123419318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).