1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[3-(trifluoromethyl)phenyl]thiourea

C15H15F3N2S — CID 2809373

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NC2CC3C=CC2C3)c1
InChIInChI=1S/C15H15F3N2S/c16-15(17,18)11-2-1-3-12(8-11)19-14(21)20-13-7-9-4-5-10(13)6-9/h1-5,8-10,13H,6-7H2,(H2,19,20,21)
InChIKeyHTIXYPRJYANIRL-UHFFFAOYSA-N
MW312.36 g/mol
LogP3.96
Rot. Bonds2

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[3-(trifluoromethyl)phenyl]thiourea

1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 2809373) has the molecular formula C15H15F3N2S and a molecular weight of 312.36 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID2809373
Molecular FormulaC15H15F3N2S
Molecular Weight312.36 g/mol
Exact Mass312.09
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NC2CC3C=CC2C3)c1
InChIInChI=1S/C15H15F3N2S/c16-15(17,18)11-2-1-3-12(8-11)19-14(21)20-13-7-9-4-5-10(13)6-9/h1-5,8-10,13H,6-7H2,(H2,19,20,21)
InChIKeyHTIXYPRJYANIRL-UHFFFAOYSA-N
XLogP3.96
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 53.96
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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Related Compounds

1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19652578
1-cyclopropyl-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea
CID 34555168
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-(trifluoromethyl)aniline
CID 43758490
1-(2,3-dihydro-1-benzofuran-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 71882346
1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2,4-dimethylphenyl)thiourea
CID 11859389
1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-ethoxyphenyl)thiourea
CID 11888785
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(4-bromo-3-chlorophenyl)carbamothioylamino]thiourea
CID 2803558
N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368
1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea
CID 25360659
1-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[2-[(1R)-1-hydroxy-1,2-diphenylethyl]phenyl]thiourea
CID 99936953
3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2829240

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 2809373) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[3-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1cccc(NC(=S)NC2CC3C=CC2C3)c1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is HTIXYPRJYANIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2S/c16-15(17,18)11-2-1-3-12(8-11)19-14(21)20-13-7-9-4-5-10(13)6-9/h1-5,8-10,13H,6-7H2,(H2,19,20,21).
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 312.36 g/mol, XLogP of 3.96, 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-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2809373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).