1-[[(2R,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea

C23H33N5S — CID 162910864

IUPAC1-[[(2R,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)NC[C@H]1C[C@H]2CCN1C[C@@H]2c1cc(-c2ccccc2)nn1C
InChIInChI=1S/C23H33N5S/c1-16(2)13-24-23(29)25-14-19-11-18-9-10-28(19)15-20(18)22-12-21(26-27(22)3)17-7-5-4-6-8-17/h4-8,12,16,18-20H,9-11,13-15H2,1-3H3,(H2,24,25,29)/t18-,19-,20+/m1/s1
InChIKeyGXDXEYZVXXJDSJ-AQNXPRMDSA-N
MW411.62 g/mol
LogP3.38
Rot. Bonds6

About 1-[[(2R,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea

1-[[(2R,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea (PubChem CID 162910864) has the molecular formula C23H33N5S and a molecular weight of 411.62 g/mol. Its IUPAC name is 1-[[(2R,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-[[(2R,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea
PubChem CID162910864
Molecular FormulaC23H33N5S
Molecular Weight411.62 g/mol
Exact Mass411.25
IUPAC Name1-[[(2R,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)NC[C@H]1C[C@H]2CCN1C[C@@H]2c1cc(-c2ccccc2)nn1C
InChIInChI=1S/C23H33N5S/c1-16(2)13-24-23(29)25-14-19-11-18-9-10-28(19)15-20(18)22-12-21(26-27(22)3)17-7-5-4-6-8-17/h4-8,12,16,18-20H,9-11,13-15H2,1-3H3,(H2,24,25,29)/t18-,19-,20+/m1/s1
InChIKeyGXDXEYZVXXJDSJ-AQNXPRMDSA-N
XLogP3.38
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.62
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2R,4S,5R)-5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea
CID 40779239
1-[[(2R,4R,5R)-5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea
CID 162795776
1-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea
CID 74450837
N-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 74735410
N-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]morpholine-4-carboxamide
CID 74735396
methyl 3-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamothioylamino]benzoate
CID 74735428
1-[[5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea
CID 74735787
1-(4-methoxyphenyl)-3-[[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 163051318
[(2S,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
CID 162795988
N-(furan-2-ylmethyl)-1-[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 162804838
N-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 162936721
N-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
CID 40779187

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea?
The IUPAC name of 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) is 1-[[(2R,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-[[(2R,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-[[(2R,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea is CC(C)CNC(=S)NC[C@H]1C[C@H]2CCN1C[C@@H]2c1cc(-c2ccccc2)nn1C.
What is the InChIKey of 1-[[(2R,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea?
The InChIKey is GXDXEYZVXXJDSJ-AQNXPRMDSA-N. The full InChI is InChI=1S/C23H33N5S/c1-16(2)13-24-23(29)25-14-19-11-18-9-10-28(19)15-20(18)22-12-21(26-27(22)3)17-7-5-4-6-8-17/h4-8,12,16,18-20H,9-11,13-15H2,1-3H3,(H2,24,25,29)/t18-,19-,20+/m1/s1.
What are the key properties of 1-[[(2R,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea?
1-[[(2R,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea has a molecular weight of 411.62 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4R,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 162910864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).