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

C20H16BrN3OS — CID 56970553

IUPAC1-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-3-phenylthiourea
SMILESS=C(N/N=C/c1ccc(Oc2ccc(Br)cc2)cc1)Nc1ccccc1
InChIInChI=1S/C20H16BrN3OS/c21-16-8-12-19(13-9-16)25-18-10-6-15(7-11-18)14-22-24-20(26)23-17-4-2-1-3-5-17/h1-14H,(H2,23,24,26)/b22-14+
InChIKeyWSPUXJIKGBXSMR-HYARGMPZSA-N
MW426.34 g/mol
LogP5.56
Rot. Bonds5

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

1-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-3-phenylthiourea (PubChem CID 56970553) has the molecular formula C20H16BrN3OS and a molecular weight of 426.34 g/mol. Its IUPAC name is 1-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-3-phenylthiourea
PubChem CID56970553
Molecular FormulaC20H16BrN3OS
Molecular Weight426.34 g/mol
Exact Mass425.02
IUPAC Name1-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-3-phenylthiourea
SMILESS=C(N/N=C/c1ccc(Oc2ccc(Br)cc2)cc1)Nc1ccccc1
InChIInChI=1S/C20H16BrN3OS/c21-16-8-12-19(13-9-16)25-18-10-6-15(7-11-18)14-22-24-20(26)23-17-4-2-1-3-5-17/h1-14H,(H2,23,24,26)/b22-14+
InChIKeyWSPUXJIKGBXSMR-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-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-3-phenylthiourea (CID 56970553) is 1-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-3-phenylthiourea is S=C(N/N=C/c1ccc(Oc2ccc(Br)cc2)cc1)Nc1ccccc1.
What is the InChIKey of 1-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-3-phenylthiourea?
The InChIKey is WSPUXJIKGBXSMR-HYARGMPZSA-N. The full InChI is InChI=1S/C20H16BrN3OS/c21-16-8-12-19(13-9-16)25-18-10-6-15(7-11-18)14-22-24-20(26)23-17-4-2-1-3-5-17/h1-14H,(H2,23,24,26)/b22-14+.
What are the key properties of 1-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-3-phenylthiourea?
1-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-3-phenylthiourea 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-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 56970553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).