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

C20H23N3OS — CID 9119364

IUPAC1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-phenoxyphenyl)thiourea
SMILESS=C(Nc1ccc(Oc2ccccc2)cc1)N[C@H]1CN2CCC1CC2
InChIInChI=1S/C20H23N3OS/c25-20(22-19-14-23-12-10-15(19)11-13-23)21-16-6-8-18(9-7-16)24-17-4-2-1-3-5-17/h1-9,15,19H,10-14H2,(H2,21,22,25)/t19-/m0/s1
InChIKeySHAQOSUHSIUKEG-IBGZPJMESA-N
MW353.49 g/mol
LogP3.86
Rot. Bonds4

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

1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-phenoxyphenyl)thiourea (PubChem CID 9119364) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-phenoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-phenoxyphenyl)thiourea
PubChem CID9119364
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-phenoxyphenyl)thiourea
SMILESS=C(Nc1ccc(Oc2ccccc2)cc1)N[C@H]1CN2CCC1CC2
InChIInChI=1S/C20H23N3OS/c25-20(22-19-14-23-12-10-15(19)11-13-23)21-16-6-8-18(9-7-16)24-17-4-2-1-3-5-17/h1-9,15,19H,10-14H2,(H2,21,22,25)/t19-/m0/s1
InChIKeySHAQOSUHSIUKEG-IBGZPJMESA-N
XLogP3.86
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
N-(4-phenoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 11254890
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-phenoxyphenyl)prop-2-enamide
CID 67845572
1-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-naphthalen-1-ylthiourea
CID 1372712
N-(1-azabicyclo[2.2.1]heptan-3-yl)-4-phenoxybenzamide
CID 22573649
1-(1-benzoylpiperidin-4-yl)-3-(4-phenoxyphenyl)thiourea
CID 92519825
1-[[(3S)-1-methylpiperidin-3-yl]methyl]-3-(4-phenoxyphenyl)thiourea
CID 41256361
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-phenoxyacetamide
CID 5092006
1-(1,1-dioxothiolan-3-yl)-3-(4-phenoxyphenyl)thiourea
CID 4968946
1-amino-3-(4-phenoxyphenyl)thiourea
CID 2760348
1-(4-phenoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]thiourea
CID 100572115
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-methoxyphenoxy)benzamide
CID 10154995

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-phenoxyphenyl)thiourea?
The IUPAC name of 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-phenoxyphenyl)thiourea (CID 9119364) is 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-phenoxyphenyl)thiourea.
What is the SMILES notation for 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-phenoxyphenyl)thiourea?
The canonical SMILES for 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-phenoxyphenyl)thiourea is S=C(Nc1ccc(Oc2ccccc2)cc1)N[C@H]1CN2CCC1CC2.
What is the InChIKey of 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-phenoxyphenyl)thiourea?
The InChIKey is SHAQOSUHSIUKEG-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23N3OS/c25-20(22-19-14-23-12-10-15(19)11-13-23)21-16-6-8-18(9-7-16)24-17-4-2-1-3-5-17/h1-9,15,19H,10-14H2,(H2,21,22,25)/t19-/m0/s1.
What are the key properties of 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-phenoxyphenyl)thiourea?
1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-phenoxyphenyl)thiourea has a molecular weight of 353.49 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-phenoxyphenyl)thiourea is sourced from PubChem (CID 9119364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).