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

C20H16FN3OS — CID 56971231

IUPAC1-(4-fluorophenyl)-3-[(E)-(4-phenoxyphenyl)methylideneamino]thiourea
SMILESFc1ccc(NC(=S)N/N=C/c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C20H16FN3OS/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+
InChIKeyOXHMSXHUFFIBDX-HYARGMPZSA-N
MW365.43 g/mol
LogP4.94
Rot. Bonds5

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

1-(4-fluorophenyl)-3-[(E)-(4-phenoxyphenyl)methylideneamino]thiourea (PubChem CID 56971231) has the molecular formula C20H16FN3OS and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(E)-(4-phenoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(E)-(4-phenoxyphenyl)methylideneamino]thiourea
PubChem CID56971231
Molecular FormulaC20H16FN3OS
Molecular Weight365.43 g/mol
Exact Mass365.10
IUPAC Name1-(4-fluorophenyl)-3-[(E)-(4-phenoxyphenyl)methylideneamino]thiourea
SMILESFc1ccc(NC(=S)N/N=C/c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C20H16FN3OS/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+
InChIKeyOXHMSXHUFFIBDX-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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Related Compounds

1-(4-fluorophenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 4200590
1-(4-methoxyphenyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea
CID 7934021
1-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-3-(4-methylphenyl)thiourea
CID 71698871
1-(4-bromophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea
CID 56970998
N-[[4-(4-fluorophenoxy)phenyl]methylideneamino]aniline
CID 169381600
1-[(4-bromophenyl)methylideneamino]-3-phenylthiourea
CID 909294
1-[(Z)-(3-fluorophenyl)methylideneamino]-3-phenylthiourea
CID 6240099
1-phenyl-3-[[4-[[6-[[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]methylideneamino]thiourea
CID 5471837
1-[(E)-(4-ethylphenyl)methylideneamino]-3-phenylthiourea
CID 7264044
[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 1117179
1-[(4-fluorophenyl)methylideneamino]-3-methylthiourea
CID 3426780
1-(3-methoxyphenyl)-3-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]thiourea
CID 6024444

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(E)-(4-phenoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(E)-(4-phenoxyphenyl)methylideneamino]thiourea (CID 56971231) is 1-(4-fluorophenyl)-3-[(E)-(4-phenoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(E)-(4-phenoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(E)-(4-phenoxyphenyl)methylideneamino]thiourea is Fc1ccc(NC(=S)N/N=C/c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(E)-(4-phenoxyphenyl)methylideneamino]thiourea?
The InChIKey is OXHMSXHUFFIBDX-HYARGMPZSA-N. The full InChI is InChI=1S/C20H16FN3OS/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-fluorophenyl)-3-[(E)-(4-phenoxyphenyl)methylideneamino]thiourea?
1-(4-fluorophenyl)-3-[(E)-(4-phenoxyphenyl)methylideneamino]thiourea 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-(4-fluorophenyl)-3-[(E)-(4-phenoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 56971231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).