1-[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea

C14H19FN3S+ — CID 8762589

IUPAC1-[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)N[C@@H]2C[NH+]3CCC2CC3)cc1
InChIInChI=1S/C14H18FN3S/c15-11-1-3-12(4-2-11)16-14(19)17-13-9-18-7-5-10(13)6-8-18/h1-4,10,13H,5-9H2,(H2,16,17,19)/p+1/t13-/m1/s1
InChIKeyVWTQDPWGDUXLCK-CYBMUJFWSA-O
MW280.39 g/mol
LogP0.79
Rot. Bonds2

About 1-[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea

1-[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea (PubChem CID 8762589) has the molecular formula C14H19FN3S+ and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea
PubChem CID8762589
Molecular FormulaC14H19FN3S+
Molecular Weight280.39 g/mol
Exact Mass280.13
IUPAC Name1-[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)N[C@@H]2C[NH+]3CCC2CC3)cc1
InChIInChI=1S/C14H18FN3S/c15-11-1-3-12(4-2-11)16-14(19)17-13-9-18-7-5-10(13)6-8-18/h1-4,10,13H,5-9H2,(H2,16,17,19)/p+1/t13-/m1/s1
InChIKeyVWTQDPWGDUXLCK-CYBMUJFWSA-O
XLogP0.79
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea
CID 8762593
1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-fluorophenyl)thiourea
CID 914747
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-fluorophenyl)thiourea
CID 11922926
1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]cyclohexyl]methyl]cyclohexyl]thiourea
CID 4137701
1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-fluorophenyl)thiourea
CID 7469935
1-cyclopropyl-3-(4-fluorophenyl)urea
CID 840492
1-(cyclopentanecarbonylamino)-3-(4-fluorophenyl)thiourea
CID 9469539
1-(4-fluorophenyl)-3-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea
CID 1461031
1-(3,4-difluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8669123
1-(1-cyclopropylcyclopentyl)-3-(4-fluorophenyl)thiourea
CID 100767239
1-(4-fluorophenyl)-3-[3-[(4-fluorophenyl)carbamothioylamino]phenyl]thiourea
CID 3450278
2-(cyclopropylamino)-N-(4-fluorophenyl)-2-sulfanylideneacetamide
CID 10130948

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea (CID 8762589) is 1-[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea is Fc1ccc(NC(=S)N[C@@H]2C[NH+]3CCC2CC3)cc1.
What is the InChIKey of 1-[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea?
The InChIKey is VWTQDPWGDUXLCK-CYBMUJFWSA-O. The full InChI is InChI=1S/C14H18FN3S/c15-11-1-3-12(4-2-11)16-14(19)17-13-9-18-7-5-10(13)6-8-18/h1-4,10,13H,5-9H2,(H2,16,17,19)/p+1/t13-/m1/s1.
What are the key properties of 1-[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea?
1-[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea has a molecular weight of 280.39 g/mol, XLogP of 0.79, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 8762589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).