1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-ethoxyphenyl)thiourea

C23H29N3OS — CID 98109952

IUPAC1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)NC1C[C@H]2CC[C@H](C1)N2Cc1ccccc1
InChIInChI=1S/C23H29N3OS/c1-2-27-22-11-7-6-10-21(22)25-23(28)24-18-14-19-12-13-20(15-18)26(19)16-17-8-4-3-5-9-17/h3-11,18-20H,2,12-16H2,1H3,(H2,24,25,28)/t19-,20-/m1/s1
InChIKeyGQNWADDWAZLEBY-WOJBJXKFSA-N
MW395.57 g/mol
LogP4.57
Rot. Bonds6

About 1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-ethoxyphenyl)thiourea

1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-ethoxyphenyl)thiourea (PubChem CID 98109952) has the molecular formula C23H29N3OS and a molecular weight of 395.57 g/mol. Its IUPAC name is 1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-ethoxyphenyl)thiourea
PubChem CID98109952
Molecular FormulaC23H29N3OS
Molecular Weight395.57 g/mol
Exact Mass395.20
IUPAC Name1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)NC1C[C@H]2CC[C@H](C1)N2Cc1ccccc1
InChIInChI=1S/C23H29N3OS/c1-2-27-22-11-7-6-10-21(22)25-23(28)24-18-14-19-12-13-20(15-18)26(19)16-17-8-4-3-5-9-17/h3-11,18-20H,2,12-16H2,1H3,(H2,24,25,28)/t19-,20-/m1/s1
InChIKeyGQNWADDWAZLEBY-WOJBJXKFSA-N
XLogP4.57
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 54.57
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-(2-ethylphenyl)-3-[(1R,5R)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea
CID 50937819
1-cycloheptyl-3-(2-ethoxyphenyl)thiourea
CID 19650473
1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea
CID 3217809
1-[(1R,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methoxyphenyl)urea
CID 98110150
1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea
CID 1461025
1-[(1R,5R)-8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea
CID 7389566
1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)thiourea
CID 43813924
1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methoxyethyl)thiourea
CID 98109923
1-[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylpropyl)thiourea
CID 7402504
1-[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylethyl)thiourea
CID 7402527
1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)urea
CID 98109906
N-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-4-ethoxybenzamide
CID 98109975

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-ethoxyphenyl)thiourea?
The IUPAC name of 1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-ethoxyphenyl)thiourea (CID 98109952) is 1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-ethoxyphenyl)thiourea?
The canonical SMILES for 1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-ethoxyphenyl)thiourea is CCOc1ccccc1NC(=S)NC1C[C@H]2CC[C@H](C1)N2Cc1ccccc1.
What is the InChIKey of 1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-ethoxyphenyl)thiourea?
The InChIKey is GQNWADDWAZLEBY-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H29N3OS/c1-2-27-22-11-7-6-10-21(22)25-23(28)24-18-14-19-12-13-20(15-18)26(19)16-17-8-4-3-5-9-17/h3-11,18-20H,2,12-16H2,1H3,(H2,24,25,28)/t19-,20-/m1/s1.
What are the key properties of 1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-ethoxyphenyl)thiourea?
1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-ethoxyphenyl)thiourea has a molecular weight of 395.57 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-ethoxyphenyl)thiourea is sourced from PubChem (CID 98109952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).