1-[2-(4-fluorophenyl)ethyl]-3-(4-nitrophenyl)thiourea

C15H14FN3O2S — CID 2957683

IUPAC1-[2-(4-fluorophenyl)ethyl]-3-(4-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)NCCc2ccc(F)cc2)cc1
InChIInChI=1S/C15H14FN3O2S/c16-12-3-1-11(2-4-12)9-10-17-15(22)18-13-5-7-14(8-6-13)19(20)21/h1-8H,9-10H2,(H2,17,18,22)
InChIKeyGBFSFYSCDBSPJY-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.26
Rot. Bonds5

About 1-[2-(4-fluorophenyl)ethyl]-3-(4-nitrophenyl)thiourea

1-[2-(4-fluorophenyl)ethyl]-3-(4-nitrophenyl)thiourea (PubChem CID 2957683) has the molecular formula C15H14FN3O2S and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-3-(4-nitrophenyl)thiourea
PubChem CID2957683
Molecular FormulaC15H14FN3O2S
Molecular Weight319.36 g/mol
Exact Mass319.08
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-3-(4-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)NCCc2ccc(F)cc2)cc1
InChIInChI=1S/C15H14FN3O2S/c16-12-3-1-11(2-4-12)9-10-17-15(22)18-13-5-7-14(8-6-13)19(20)21/h1-8H,9-10H2,(H2,17,18,22)
InChIKeyGBFSFYSCDBSPJY-UHFFFAOYSA-N
XLogP3.26
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-[2-(4-fluorophenyl)ethyl]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-(4-nitrophenyl)thiourea (CID 2957683) is 1-[2-(4-fluorophenyl)ethyl]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-3-(4-nitrophenyl)thiourea is O=[N+]([O-])c1ccc(NC(=S)NCCc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-3-(4-nitrophenyl)thiourea?
The InChIKey is GBFSFYSCDBSPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O2S/c16-12-3-1-11(2-4-12)9-10-17-15(22)18-13-5-7-14(8-6-13)19(20)21/h1-8H,9-10H2,(H2,17,18,22).
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-3-(4-nitrophenyl)thiourea?
1-[2-(4-fluorophenyl)ethyl]-3-(4-nitrophenyl)thiourea has a molecular weight of 319.36 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 2957683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).