1-(2,6-dichlorophenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]phenyl]methylideneamino]thiourea

C24H16Cl2F3N5OS — CID 123771890

About 1-(2,6-dichlorophenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]phenyl]methylideneamino]thiourea

1-(2,6-dichlorophenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]phenyl]methylideneamino]thiourea (PubChem CID 123771890) has the molecular formula C24H16Cl2F3N5OS and a molecular weight of 550.39 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

• Compound Name: 1-(2,6-dichlorophenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]phenyl]methylideneamino]thiourea
• PubChem CID: 123771890
• Molecular Formula: C24H16Cl2F3N5OS
• Molecular Weight: 550.39 g/mol
• Exact Mass: 549.04
• IUPAC Name: 1-(2,6-dichlorophenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]phenyl]methylideneamino]thiourea
• SMILES: FC(F)(F)Oc1ccc(-n2ccc(-c3ccc(C=NNC(=S)Nc4c(Cl)cccc4Cl)cc3)n2)cc1
• InChI: InChI=1S/C24H16Cl2F3N5OS/c25-19-2-1-3-20(26)22(19)31-23(36)32-30-14-15-4-6-16(7-5-15)21-12-13-34(33-21)17-8-10-18(11-9-17)35-24(27,28)29/h1-14H,(H2,31,32,36)
• InChIKey: PYPTWBRTRYVSFQ-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 63.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.39
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]phenyl]methylideneamino]thiourea?

The IUPAC name of 1-(2,6-dichlorophenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]phenyl]methylideneamino]thiourea (CID 123771890) is 1-(2,6-dichlorophenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]phenyl]methylideneamino]thiourea.

What is the SMILES notation for 1-(2,6-dichlorophenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]phenyl]methylideneamino]thiourea?

The canonical SMILES for 1-(2,6-dichlorophenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]phenyl]methylideneamino]thiourea is FC(F)(F)Oc1ccc(-n2ccc(-c3ccc(C=NNC(=S)Nc4c(Cl)cccc4Cl)cc3)n2)cc1.

What is the InChIKey of 1-(2,6-dichlorophenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]phenyl]methylideneamino]thiourea?

The InChIKey is PYPTWBRTRYVSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2F3N5OS/c25-19-2-1-3-20(26)22(19)31-23(36)32-30-14-15-4-6-16(7-5-15)21-12-13-34(33-21)17-8-10-18(11-9-17)35-24(27,28)29/h1-14H,(H2,31,32,36).

What are the key properties of 1-(2,6-dichlorophenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]phenyl]methylideneamino]thiourea?

1-(2,6-dichlorophenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]phenyl]methylideneamino]thiourea has a molecular weight of 550.39 g/mol, XLogP of 7.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-dichlorophenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 123771890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).