1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea

C22H26FN3S — CID 3217809

IUPAC1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NC1CC2CCC(C1)N2Cc1ccc(F)cc1
InChIInChI=1S/C22H26FN3S/c1-15-4-2-3-5-21(15)25-22(27)24-18-12-19-10-11-20(13-18)26(19)14-16-6-8-17(23)9-7-16/h2-9,18-20H,10-14H2,1H3,(H2,24,25,27)
InChIKeyUBWNQAHMFSOMIH-UHFFFAOYSA-N
MW383.54 g/mol
LogP4.62
Rot. Bonds4

About 1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea

1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea (PubChem CID 3217809) has the molecular formula C22H26FN3S and a molecular weight of 383.54 g/mol. Its IUPAC name is 1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea
PubChem CID3217809
Molecular FormulaC22H26FN3S
Molecular Weight383.54 g/mol
Exact Mass383.18
IUPAC Name1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NC1CC2CCC(C1)N2Cc1ccc(F)cc1
InChIInChI=1S/C22H26FN3S/c1-15-4-2-3-5-21(15)25-22(27)24-18-12-19-10-11-20(13-18)26(19)14-16-6-8-17(23)9-7-16/h2-9,18-20H,10-14H2,1H3,(H2,24,25,27)
InChIKeyUBWNQAHMFSOMIH-UHFFFAOYSA-N
XLogP4.62
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.62
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-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)thiourea
CID 43813924
1-(2-ethylphenyl)-3-[(1R,5R)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea
CID 50937819
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-methylphenyl)urea
CID 98109906
1-[8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea
CID 3217845
1-[(1S,5S)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)thiourea
CID 98110191
1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-ethoxyphenyl)thiourea
CID 98109952
1-(2,6-dimethylphenyl)-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 43813919
1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea
CID 3217238
N-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-methylbenzamide
CID 98110207
1-[(1R,5R)-8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea
CID 7389566

Frequently Asked Questions

What is the IUPAC name of 1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea (CID 3217809) is 1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)NC1CC2CCC(C1)N2Cc1ccc(F)cc1.
What is the InChIKey of 1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea?
The InChIKey is UBWNQAHMFSOMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3S/c1-15-4-2-3-5-21(15)25-22(27)24-18-12-19-10-11-20(13-18)26(19)14-16-6-8-17(23)9-7-16/h2-9,18-20H,10-14H2,1H3,(H2,24,25,27).
What are the key properties of 1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea?
1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea has a molecular weight of 383.54 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 3217809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).