1-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)thiourea

C20H17FN2OS — CID 2206055

IUPAC1-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)thiourea
SMILESFc1ccc(NC(=S)Nc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C20H17FN2OS/c21-16-6-8-17(9-7-16)22-20(25)23-18-10-12-19(13-11-18)24-14-15-4-2-1-3-5-15/h1-13H,14H2,(H2,22,23,25)
InChIKeyWKHMYYHRQKSTTL-UHFFFAOYSA-N
MW352.43 g/mol
LogP5.21
Rot. Bonds5

About 1-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)thiourea

1-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)thiourea (PubChem CID 2206055) has the molecular formula C20H17FN2OS and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)thiourea
PubChem CID2206055
Molecular FormulaC20H17FN2OS
Molecular Weight352.43 g/mol
Exact Mass352.10
IUPAC Name1-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)thiourea
SMILESFc1ccc(NC(=S)Nc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C20H17FN2OS/c21-16-6-8-17(9-7-16)22-20(25)23-18-10-12-19(13-11-18)24-14-15-4-2-1-3-5-15/h1-13H,14H2,(H2,22,23,25)
InChIKeyWKHMYYHRQKSTTL-UHFFFAOYSA-N
XLogP5.21
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.43
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)thiourea (CID 2206055) is 1-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)thiourea is Fc1ccc(NC(=S)Nc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)thiourea?
The InChIKey is WKHMYYHRQKSTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2OS/c21-16-6-8-17(9-7-16)22-20(25)23-18-10-12-19(13-11-18)24-14-15-4-2-1-3-5-15/h1-13H,14H2,(H2,22,23,25).
What are the key properties of 1-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)thiourea?
1-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)thiourea has a molecular weight of 352.43 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)thiourea is sourced from PubChem (CID 2206055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).