1-(4-fluorophenyl)-3-[(E)-(4-naphthalen-2-yloxyphenyl)methylideneamino]thiourea

C24H18FN3OS — CID 56968157

IUPAC1-(4-fluorophenyl)-3-[(E)-(4-naphthalen-2-yloxyphenyl)methylideneamino]thiourea
SMILESFc1ccc(NC(=S)N/N=C/c2ccc(Oc3ccc4ccccc4c3)cc2)cc1
InChIInChI=1S/C24H18FN3OS/c25-20-8-10-21(11-9-20)27-24(30)28-26-16-17-5-12-22(13-6-17)29-23-14-7-18-3-1-2-4-19(18)15-23/h1-16H,(H2,27,28,30)/b26-16+
InChIKeyDETVRDCVIZDCPT-WGOQTCKBSA-N
MW415.49 g/mol
LogP6.09
Rot. Bonds5

About 1-(4-fluorophenyl)-3-[(E)-(4-naphthalen-2-yloxyphenyl)methylideneamino]thiourea

1-(4-fluorophenyl)-3-[(E)-(4-naphthalen-2-yloxyphenyl)methylideneamino]thiourea (PubChem CID 56968157) has the molecular formula C24H18FN3OS and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(E)-(4-naphthalen-2-yloxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(E)-(4-naphthalen-2-yloxyphenyl)methylideneamino]thiourea
PubChem CID56968157
Molecular FormulaC24H18FN3OS
Molecular Weight415.49 g/mol
Exact Mass415.12
IUPAC Name1-(4-fluorophenyl)-3-[(E)-(4-naphthalen-2-yloxyphenyl)methylideneamino]thiourea
SMILESFc1ccc(NC(=S)N/N=C/c2ccc(Oc3ccc4ccccc4c3)cc2)cc1
InChIInChI=1S/C24H18FN3OS/c25-20-8-10-21(11-9-20)27-24(30)28-26-16-17-5-12-22(13-6-17)29-23-14-7-18-3-1-2-4-19(18)15-23/h1-16H,(H2,27,28,30)/b26-16+
InChIKeyDETVRDCVIZDCPT-WGOQTCKBSA-N
XLogP6.09
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(E)-(4-naphthalen-2-yloxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(E)-(4-naphthalen-2-yloxyphenyl)methylideneamino]thiourea (CID 56968157) is 1-(4-fluorophenyl)-3-[(E)-(4-naphthalen-2-yloxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(E)-(4-naphthalen-2-yloxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(E)-(4-naphthalen-2-yloxyphenyl)methylideneamino]thiourea is Fc1ccc(NC(=S)N/N=C/c2ccc(Oc3ccc4ccccc4c3)cc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(E)-(4-naphthalen-2-yloxyphenyl)methylideneamino]thiourea?
The InChIKey is DETVRDCVIZDCPT-WGOQTCKBSA-N. The full InChI is InChI=1S/C24H18FN3OS/c25-20-8-10-21(11-9-20)27-24(30)28-26-16-17-5-12-22(13-6-17)29-23-14-7-18-3-1-2-4-19(18)15-23/h1-16H,(H2,27,28,30)/b26-16+.
What are the key properties of 1-(4-fluorophenyl)-3-[(E)-(4-naphthalen-2-yloxyphenyl)methylideneamino]thiourea?
1-(4-fluorophenyl)-3-[(E)-(4-naphthalen-2-yloxyphenyl)methylideneamino]thiourea has a molecular weight of 415.49 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(E)-(4-naphthalen-2-yloxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 56968157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).