1-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]-3-(4-fluorophenyl)thiourea

C20H15F2N3OS — CID 56971463

IUPAC1-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]-3-(4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)N/N=C/c2ccc(Oc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C20H15F2N3OS/c21-15-3-7-17(8-4-15)24-20(27)25-23-13-14-1-9-18(10-2-14)26-19-11-5-16(22)6-12-19/h1-13H,(H2,24,25,27)/b23-13+
InChIKeyVHPKRBBZLUNUKJ-YDZHTSKRSA-N
MW383.42 g/mol
LogP5.08
Rot. Bonds5

About 1-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]-3-(4-fluorophenyl)thiourea

1-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]-3-(4-fluorophenyl)thiourea (PubChem CID 56971463) has the molecular formula C20H15F2N3OS and a molecular weight of 383.42 g/mol. Its IUPAC name is 1-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]-3-(4-fluorophenyl)thiourea
PubChem CID56971463
Molecular FormulaC20H15F2N3OS
Molecular Weight383.42 g/mol
Exact Mass383.09
IUPAC Name1-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]-3-(4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)N/N=C/c2ccc(Oc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C20H15F2N3OS/c21-15-3-7-17(8-4-15)24-20(27)25-23-13-14-1-9-18(10-2-14)26-19-11-5-16(22)6-12-19/h1-13H,(H2,24,25,27)/b23-13+
InChIKeyVHPKRBBZLUNUKJ-YDZHTSKRSA-N
XLogP5.08
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.42
LogP ≤ 55.08
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-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]-3-(4-fluorophenyl)thiourea (CID 56971463) is 1-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]-3-(4-fluorophenyl)thiourea is Fc1ccc(NC(=S)N/N=C/c2ccc(Oc3ccc(F)cc3)cc2)cc1.
What is the InChIKey of 1-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]-3-(4-fluorophenyl)thiourea?
The InChIKey is VHPKRBBZLUNUKJ-YDZHTSKRSA-N. The full InChI is InChI=1S/C20H15F2N3OS/c21-15-3-7-17(8-4-15)24-20(27)25-23-13-14-1-9-18(10-2-14)26-19-11-5-16(22)6-12-19/h1-13H,(H2,24,25,27)/b23-13+.
What are the key properties of 1-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]-3-(4-fluorophenyl)thiourea?
1-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]-3-(4-fluorophenyl)thiourea has a molecular weight of 383.42 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 56971463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).