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

C20H15BrFN3OS — CID 56971462

IUPAC1-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-3-(4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)N/N=C/c2ccc(Oc3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C20H15BrFN3OS/c21-15-3-11-19(12-4-15)26-18-9-1-14(2-10-18)13-23-25-20(27)24-17-7-5-16(22)6-8-17/h1-13H,(H2,24,25,27)/b23-13+
InChIKeyQMEIBOKWXWLREA-YDZHTSKRSA-N
MW444.33 g/mol
LogP5.70
Rot. Bonds5

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

1-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-3-(4-fluorophenyl)thiourea (PubChem CID 56971462) has the molecular formula C20H15BrFN3OS and a molecular weight of 444.33 g/mol. Its IUPAC name is 1-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-3-(4-fluorophenyl)thiourea
PubChem CID56971462
Molecular FormulaC20H15BrFN3OS
Molecular Weight444.33 g/mol
Exact Mass443.01
IUPAC Name1-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-3-(4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)N/N=C/c2ccc(Oc3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C20H15BrFN3OS/c21-15-3-11-19(12-4-15)26-18-9-1-14(2-10-18)13-23-25-20(27)24-17-7-5-16(22)6-8-17/h1-13H,(H2,24,25,27)/b23-13+
InChIKeyQMEIBOKWXWLREA-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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Related Compounds

4-Methoxybenzaldehyde N-phenylthiosemicarbazone
CID 9554711
(2E)-2-{3-[(2,4-difluorophenoxy)methyl]-4-methoxybenzylidene}-N-phenylhydrazinecarbothioamide
CID 6880341
(2E)-2-{3-[(4-bromophenoxy)methyl]-4-methoxybenzylidene}-N-phenylhydrazinecarbothioamide
CID 6878625
(2E)-2-{3-[(4-fluorophenoxy)methyl]-4-methoxybenzylidene}-N-phenylhydrazinecarbothioamide
CID 6879222
4-[2-(Anilinocarbonothioyl)carbonohydrazonoyl]phenyl acetate
CID 5349230
1-(4-fluorophenyl)-3-[(E)-(4-naphthalen-2-yloxyphenyl)methylideneamino]thiourea
CID 56968157
1-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-3-phenylthiourea
CID 56970553
1-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]-3-phenylthiourea
CID 56970554
1-(4-chlorophenyl)-3-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]thiourea
CID 56970769
1-(4-bromophenyl)-3-[(E)-(4-phenoxyphenyl)methylideneamino]thiourea
CID 56970996
1-(4-bromophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea
CID 56970998
1-(4-bromophenyl)-3-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]thiourea
CID 56971227

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-3-(4-fluorophenyl)thiourea (CID 56971462) is 1-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-3-(4-fluorophenyl)thiourea is Fc1ccc(NC(=S)N/N=C/c2ccc(Oc3ccc(Br)cc3)cc2)cc1.
What is the InChIKey of 1-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-3-(4-fluorophenyl)thiourea?
The InChIKey is QMEIBOKWXWLREA-YDZHTSKRSA-N. The full InChI is InChI=1S/C20H15BrFN3OS/c21-15-3-11-19(12-4-15)26-18-9-1-14(2-10-18)13-23-25-20(27)24-17-7-5-16(22)6-8-17/h1-13H,(H2,24,25,27)/b23-13+.
What are the key properties of 1-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-3-(4-fluorophenyl)thiourea?
1-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-3-(4-fluorophenyl)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-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 56971462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).