1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-fluorophenyl)thiourea

C14H15FN2S — CID 21409357

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)NC2CC3C=CC2C3)cc1
InChIInChI=1S/C14H15FN2S/c15-11-3-5-12(6-4-11)16-14(18)17-13-8-9-1-2-10(13)7-9/h1-6,9-10,13H,7-8H2,(H2,16,17,18)
InChIKeyIVIYGEWATSAKIW-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.08
Rot. Bonds2

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-fluorophenyl)thiourea

1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-fluorophenyl)thiourea (PubChem CID 21409357) has the molecular formula C14H15FN2S and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-fluorophenyl)thiourea
PubChem CID21409357
Molecular FormulaC14H15FN2S
Molecular Weight262.35 g/mol
Exact Mass262.09
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)NC2CC3C=CC2C3)cc1
InChIInChI=1S/C14H15FN2S/c15-11-3-5-12(6-4-11)16-14(18)17-13-8-9-1-2-10(13)7-9/h1-6,9-10,13H,7-8H2,(H2,16,17,18)
InChIKeyIVIYGEWATSAKIW-UHFFFAOYSA-N
XLogP3.08
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-bicyclo[2.2.1]hept-5-enyl)-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-fluorophenyl)thiourea (CID 21409357) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-fluorophenyl)thiourea is Fc1ccc(NC(=S)NC2CC3C=CC2C3)cc1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-fluorophenyl)thiourea?
The InChIKey is IVIYGEWATSAKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2S/c15-11-3-5-12(6-4-11)16-14(18)17-13-8-9-1-2-10(13)7-9/h1-6,9-10,13H,7-8H2,(H2,16,17,18).
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-fluorophenyl)thiourea?
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-fluorophenyl)thiourea has a molecular weight of 262.35 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 21409357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).