1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea

C14H18FN3S — CID 8762593

IUPAC1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)N[C@H]2CN3CCC2CC3)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)/t13-/m0/s1
InChIKeyVWTQDPWGDUXLCK-ZDUSSCGKSA-N
MW279.38 g/mol
LogP2.21
Rot. Bonds2

About 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea

1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea (PubChem CID 8762593) has the molecular formula C14H18FN3S and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea
PubChem CID8762593
Molecular FormulaC14H18FN3S
Molecular Weight279.38 g/mol
Exact Mass279.12
IUPAC Name1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)N[C@H]2CN3CCC2CC3)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)/t13-/m0/s1
InChIKeyVWTQDPWGDUXLCK-ZDUSSCGKSA-N
XLogP2.21
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-phenoxyphenyl)thiourea
CID 9119364
1-[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea
CID 8762589
1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-naphthalen-1-ylthiourea
CID 1372712
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
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-fluorophenyl)-1H-pyrrole-2-carboxamide
CID 18181918
1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]cyclohexyl]methyl]cyclohexyl]thiourea
CID 4137701
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea
CID 23549191
1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea
CID 93011687
[4-(1-azabicyclo[2.2.2]octan-3-ylamino)phenyl]urea
CID 43745037
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(2-methylpropyl)thiourea
CID 115571037
1-(cyclopentanecarbonylamino)-3-(4-fluorophenyl)thiourea
CID 9469539

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea (CID 8762593) is 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea is Fc1ccc(NC(=S)N[C@H]2CN3CCC2CC3)cc1.
What is the InChIKey of 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea?
The InChIKey is VWTQDPWGDUXLCK-ZDUSSCGKSA-N. 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)/t13-/m0/s1.
What are the key properties of 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea?
1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea has a molecular weight of 279.38 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 8762593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).