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

C20H15BrFN3OS — CID 56971227

IUPAC1-(4-bromophenyl)-3-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]thiourea
SMILESFc1ccc(Oc2ccc(/C=N/NC(=S)Nc3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C20H15BrFN3OS/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+
InChIKeyDWHQDTJEXKIJAK-YDZHTSKRSA-N
MW444.33 g/mol
LogP5.70
Rot. Bonds5

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

1-(4-bromophenyl)-3-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]thiourea (PubChem CID 56971227) has the molecular formula C20H15BrFN3OS and a molecular weight of 444.33 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]thiourea
PubChem CID56971227
Molecular FormulaC20H15BrFN3OS
Molecular Weight444.33 g/mol
Exact Mass443.01
IUPAC Name1-(4-bromophenyl)-3-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]thiourea
SMILESFc1ccc(Oc2ccc(/C=N/NC(=S)Nc3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C20H15BrFN3OS/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+
InChIKeyDWHQDTJEXKIJAK-YDZHTSKRSA-N
XLogP5.70
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.33
LogP ≤ 55.70
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-bromophenyl)-3-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]thiourea (CID 56971227) is 1-(4-bromophenyl)-3-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]thiourea is Fc1ccc(Oc2ccc(/C=N/NC(=S)Nc3ccc(Br)cc3)cc2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]thiourea?
The InChIKey is DWHQDTJEXKIJAK-YDZHTSKRSA-N. The full InChI is InChI=1S/C20H15BrFN3OS/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-(4-bromophenyl)-3-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]thiourea?
1-(4-bromophenyl)-3-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]thiourea has a molecular weight of 444.33 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 56971227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).