1-(2-ethylphenyl)-3-[(1R,5R)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea

C23H28FN3S — CID 50937819

IUPAC1-(2-ethylphenyl)-3-[(1R,5R)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea
SMILESCCc1ccccc1NC(=S)NC1C[C@H]2CC[C@H](C1)N2Cc1ccc(F)cc1
InChIInChI=1S/C23H28FN3S/c1-2-17-5-3-4-6-22(17)26-23(28)25-19-13-20-11-12-21(14-19)27(20)15-16-7-9-18(24)10-8-16/h3-10,19-21H,2,11-15H2,1H3,(H2,25,26,28)/t20-,21-/m1/s1
InChIKeyJLAISTOLJYZJEH-NHCUHLMSSA-N
MW397.56 g/mol
LogP4.87
Rot. Bonds5

About 1-(2-ethylphenyl)-3-[(1R,5R)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea

1-(2-ethylphenyl)-3-[(1R,5R)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea (PubChem CID 50937819) has the molecular formula C23H28FN3S and a molecular weight of 397.56 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-3-[(1R,5R)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea.

Molecular Properties

Compound Name1-(2-ethylphenyl)-3-[(1R,5R)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea
PubChem CID50937819
Molecular FormulaC23H28FN3S
Molecular Weight397.56 g/mol
Exact Mass397.20
IUPAC Name1-(2-ethylphenyl)-3-[(1R,5R)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea
SMILESCCc1ccccc1NC(=S)NC1C[C@H]2CC[C@H](C1)N2Cc1ccc(F)cc1
InChIInChI=1S/C23H28FN3S/c1-2-17-5-3-4-6-22(17)26-23(28)25-19-13-20-11-12-21(14-19)27(20)15-16-7-9-18(24)10-8-16/h3-10,19-21H,2,11-15H2,1H3,(H2,25,26,28)/t20-,21-/m1/s1
InChIKeyJLAISTOLJYZJEH-NHCUHLMSSA-N
XLogP4.87
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 54.87
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-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea
CID 3217809
1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)thiourea
CID 43813924
1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea
CID 1461025
1-(4-fluorophenyl)-3-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea
CID 1461031
1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-ethoxyphenyl)thiourea
CID 98109952
1-(2-ethylphenyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea;hydrochloride
CID 175654352
1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea
CID 3217238
1-[(1S,5S)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)thiourea
CID 98110191
1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 3217270
1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2,4-difluorophenyl)urea
CID 7402590
1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)urea
CID 98109906
2-chloro-N-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide
CID 68822844

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-3-[(1R,5R)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea?
The IUPAC name of 1-(2-ethylphenyl)-3-[(1R,5R)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea (CID 50937819) is 1-(2-ethylphenyl)-3-[(1R,5R)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea.
What is the SMILES notation for 1-(2-ethylphenyl)-3-[(1R,5R)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea?
The canonical SMILES for 1-(2-ethylphenyl)-3-[(1R,5R)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea is CCc1ccccc1NC(=S)NC1C[C@H]2CC[C@H](C1)N2Cc1ccc(F)cc1.
What is the InChIKey of 1-(2-ethylphenyl)-3-[(1R,5R)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea?
The InChIKey is JLAISTOLJYZJEH-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H28FN3S/c1-2-17-5-3-4-6-22(17)26-23(28)25-19-13-20-11-12-21(14-19)27(20)15-16-7-9-18(24)10-8-16/h3-10,19-21H,2,11-15H2,1H3,(H2,25,26,28)/t20-,21-/m1/s1.
What are the key properties of 1-(2-ethylphenyl)-3-[(1R,5R)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea?
1-(2-ethylphenyl)-3-[(1R,5R)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea has a molecular weight of 397.56 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-3-[(1R,5R)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea is sourced from PubChem (CID 50937819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).