1-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea

C27H33N5O2S — CID 74735787

IUPAC1-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea
SMILESCOc1ccc(-c2cc(C3CN4CCC3CC4CNC(=S)Nc3ccccc3)n(C)n2)cc1OC
InChIInChI=1S/C27H33N5O2S/c1-31-24(15-23(30-31)19-9-10-25(33-2)26(14-19)34-3)22-17-32-12-11-18(22)13-21(32)16-28-27(35)29-20-7-5-4-6-8-20/h4-10,14-15,18,21-22H,11-13,16-17H2,1-3H3,(H2,28,29,35)
InChIKeyZRHFPNXYEBYADY-UHFFFAOYSA-N
MW491.66 g/mol
LogP4.27
Rot. Bonds7

About 1-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea

1-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea (PubChem CID 74735787) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is 1-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea
PubChem CID74735787
Molecular FormulaC27H33N5O2S
Molecular Weight491.66 g/mol
Exact Mass491.24
IUPAC Name1-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea
SMILESCOc1ccc(-c2cc(C3CN4CCC3CC4CNC(=S)Nc3ccccc3)n(C)n2)cc1OC
InChIInChI=1S/C27H33N5O2S/c1-31-24(15-23(30-31)19-9-10-25(33-2)26(14-19)34-3)22-17-32-12-11-18(22)13-21(32)16-28-27(35)29-20-7-5-4-6-8-20/h4-10,14-15,18,21-22H,11-13,16-17H2,1-3H3,(H2,28,29,35)
InChIKeyZRHFPNXYEBYADY-UHFFFAOYSA-N
XLogP4.27
TPSA63.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 162795843
1-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3,5-dimethylphenyl)thiourea
CID 74735795
1-(3,5-dimethoxyphenyl)-3-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 74735793
N-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide
CID 163133581
N-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2,2-dimethylpropanamide
CID 74735739
methyl 3-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate
CID 74735428
methyl 3-[[5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate
CID 74735525
1-cyclohexyl-3-[[(2R,4S,5S)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 163083332
N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide
CID 40779537
1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 40779479
1-[[(2R,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea
CID 162910864
1-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea
CID 74450837

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea?
The IUPAC name of 1-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea (CID 74735787) is 1-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea?
The canonical SMILES for 1-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea is COc1ccc(-c2cc(C3CN4CCC3CC4CNC(=S)Nc3ccccc3)n(C)n2)cc1OC.
What is the InChIKey of 1-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea?
The InChIKey is ZRHFPNXYEBYADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2S/c1-31-24(15-23(30-31)19-9-10-25(33-2)26(14-19)34-3)22-17-32-12-11-18(22)13-21(32)16-28-27(35)29-20-7-5-4-6-8-20/h4-10,14-15,18,21-22H,11-13,16-17H2,1-3H3,(H2,28,29,35).
What are the key properties of 1-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea?
1-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea has a molecular weight of 491.66 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea is sourced from PubChem (CID 74735787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).