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

C20H16FN3OS — CID 56970554

IUPAC1-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]-3-phenylthiourea
SMILESFc1ccc(Oc2ccc(/C=N/NC(=S)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C20H16FN3OS/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+
InChIKeyDVHYKNUGDMODTA-HYARGMPZSA-N
MW365.43 g/mol
LogP4.94
Rot. Bonds5

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

1-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]-3-phenylthiourea (PubChem CID 56970554) has the molecular formula C20H16FN3OS and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]-3-phenylthiourea
PubChem CID56970554
Molecular FormulaC20H16FN3OS
Molecular Weight365.43 g/mol
Exact Mass365.10
IUPAC Name1-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]-3-phenylthiourea
SMILESFc1ccc(Oc2ccc(/C=N/NC(=S)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C20H16FN3OS/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+
InChIKeyDVHYKNUGDMODTA-HYARGMPZSA-N
XLogP4.94
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.94
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-phenylthiourea?
The IUPAC name of 1-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]-3-phenylthiourea (CID 56970554) is 1-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]-3-phenylthiourea is Fc1ccc(Oc2ccc(/C=N/NC(=S)Nc3ccccc3)cc2)cc1.
What is the InChIKey of 1-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]-3-phenylthiourea?
The InChIKey is DVHYKNUGDMODTA-HYARGMPZSA-N. The full InChI is InChI=1S/C20H16FN3OS/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-fluorophenoxy)phenyl]methylideneamino]-3-phenylthiourea?
1-[(E)-[4-(4-fluorophenoxy)phenyl]methylideneamino]-3-phenylthiourea has a molecular weight of 365.43 g/mol, XLogP of 4.94, 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-phenylthiourea is sourced from PubChem (CID 56970554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).