1-(3-chloro-4-fluorophenyl)-3-phenylmethoxythiourea

C14H12ClFN2OS — CID 8724762

IUPAC1-(3-chloro-4-fluorophenyl)-3-phenylmethoxythiourea
SMILESFc1ccc(NC(=S)NOCc2ccccc2)cc1Cl
InChIInChI=1S/C14H12ClFN2OS/c15-12-8-11(6-7-13(12)16)17-14(20)18-19-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,17,18,20)
InChIKeyZVPXFODOQUJACM-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.90
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-phenylmethoxythiourea

1-(3-chloro-4-fluorophenyl)-3-phenylmethoxythiourea (PubChem CID 8724762) has the molecular formula C14H12ClFN2OS and a molecular weight of 310.78 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-phenylmethoxythiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-phenylmethoxythiourea
PubChem CID8724762
Molecular FormulaC14H12ClFN2OS
Molecular Weight310.78 g/mol
Exact Mass310.03
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-phenylmethoxythiourea
SMILESFc1ccc(NC(=S)NOCc2ccccc2)cc1Cl
InChIInChI=1S/C14H12ClFN2OS/c15-12-8-11(6-7-13(12)16)17-14(20)18-19-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,17,18,20)
InChIKeyZVPXFODOQUJACM-UHFFFAOYSA-N
XLogP3.90
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(3-chloro-4-fluorophenyl)-3-phenylmethoxythiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-phenylmethoxythiourea (CID 8724762) is 1-(3-chloro-4-fluorophenyl)-3-phenylmethoxythiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-phenylmethoxythiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-phenylmethoxythiourea is Fc1ccc(NC(=S)NOCc2ccccc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-phenylmethoxythiourea?
The InChIKey is ZVPXFODOQUJACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2OS/c15-12-8-11(6-7-13(12)16)17-14(20)18-19-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,17,18,20).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-phenylmethoxythiourea?
1-(3-chloro-4-fluorophenyl)-3-phenylmethoxythiourea has a molecular weight of 310.78 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-phenylmethoxythiourea is sourced from PubChem (CID 8724762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).