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

C20H16BrN3OS — CID 56970996

IUPAC1-(4-bromophenyl)-3-[(E)-(4-phenoxyphenyl)methylideneamino]thiourea
SMILESS=C(N/N=C/c1ccc(Oc2ccccc2)cc1)Nc1ccc(Br)cc1
InChIInChI=1S/C20H16BrN3OS/c21-16-8-10-17(11-9-16)23-20(26)24-22-14-15-6-12-19(13-7-15)25-18-4-2-1-3-5-18/h1-14H,(H2,23,24,26)/b22-14+
InChIKeySAHNQPYRIAIQAL-HYARGMPZSA-N
MW426.34 g/mol
LogP5.56
Rot. Bonds5

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

1-(4-bromophenyl)-3-[(E)-(4-phenoxyphenyl)methylideneamino]thiourea (PubChem CID 56970996) has the molecular formula C20H16BrN3OS and a molecular weight of 426.34 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(E)-(4-phenoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(E)-(4-phenoxyphenyl)methylideneamino]thiourea
PubChem CID56970996
Molecular FormulaC20H16BrN3OS
Molecular Weight426.34 g/mol
Exact Mass425.02
IUPAC Name1-(4-bromophenyl)-3-[(E)-(4-phenoxyphenyl)methylideneamino]thiourea
SMILESS=C(N/N=C/c1ccc(Oc2ccccc2)cc1)Nc1ccc(Br)cc1
InChIInChI=1S/C20H16BrN3OS/c21-16-8-10-17(11-9-16)23-20(26)24-22-14-15-6-12-19(13-7-15)25-18-4-2-1-3-5-18/h1-14H,(H2,23,24,26)/b22-14+
InChIKeySAHNQPYRIAIQAL-HYARGMPZSA-N
XLogP5.56
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.34
LogP ≤ 55.56
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-phenoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[(E)-(4-phenoxyphenyl)methylideneamino]thiourea (CID 56970996) is 1-(4-bromophenyl)-3-[(E)-(4-phenoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(E)-(4-phenoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-[(E)-(4-phenoxyphenyl)methylideneamino]thiourea is S=C(N/N=C/c1ccc(Oc2ccccc2)cc1)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[(E)-(4-phenoxyphenyl)methylideneamino]thiourea?
The InChIKey is SAHNQPYRIAIQAL-HYARGMPZSA-N. The full InChI is InChI=1S/C20H16BrN3OS/c21-16-8-10-17(11-9-16)23-20(26)24-22-14-15-6-12-19(13-7-15)25-18-4-2-1-3-5-18/h1-14H,(H2,23,24,26)/b22-14+.
What are the key properties of 1-(4-bromophenyl)-3-[(E)-(4-phenoxyphenyl)methylideneamino]thiourea?
1-(4-bromophenyl)-3-[(E)-(4-phenoxyphenyl)methylideneamino]thiourea has a molecular weight of 426.34 g/mol, XLogP of 5.56, 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-phenoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 56970996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).