1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea

C21H24FN3S — CID 1461025

IUPAC1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea
SMILESFc1ccc(CN2[C@@H]3CC[C@H]2CC(NC(=S)Nc2ccccc2)C3)cc1
InChIInChI=1S/C21H24FN3S/c22-16-8-6-15(7-9-16)14-25-19-10-11-20(25)13-18(12-19)24-21(26)23-17-4-2-1-3-5-17/h1-9,18-20H,10-14H2,(H2,23,24,26)/t18?,19-,20+
InChIKeyXVZAMGDQVNVNSU-IHWFROFDSA-N
MW369.51 g/mol
LogP4.31
Rot. Bonds4

About 1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea

1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea (PubChem CID 1461025) has the molecular formula C21H24FN3S and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea
PubChem CID1461025
Molecular FormulaC21H24FN3S
Molecular Weight369.51 g/mol
Exact Mass369.17
IUPAC Name1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea
SMILESFc1ccc(CN2[C@@H]3CC[C@H]2CC(NC(=S)Nc2ccccc2)C3)cc1
InChIInChI=1S/C21H24FN3S/c22-16-8-6-15(7-9-16)14-25-19-10-11-20(25)13-18(12-19)24-21(26)23-17-4-2-1-3-5-17/h1-9,18-20H,10-14H2,(H2,23,24,26)/t18?,19-,20+
InChIKeyXVZAMGDQVNVNSU-IHWFROFDSA-N
XLogP4.31
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea
CID 7389566
1-[(1S,5S)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)thiourea
CID 98110191
1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea
CID 3217809
1-(2-ethylphenyl)-3-[(1R,5R)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea
CID 50937819
1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)thiourea
CID 43813924
1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea
CID 3217238
1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methylphenyl)urea
CID 3217240
1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-ethoxyphenyl)thiourea
CID 98109952
1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea
CID 1461819
1-[(1R,5R)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 50903492
1-[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylethyl)thiourea
CID 7402527

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea?
The IUPAC name of 1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea (CID 1461025) is 1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea?
The canonical SMILES for 1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea is Fc1ccc(CN2[C@@H]3CC[C@H]2CC(NC(=S)Nc2ccccc2)C3)cc1.
What is the InChIKey of 1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea?
The InChIKey is XVZAMGDQVNVNSU-IHWFROFDSA-N. The full InChI is InChI=1S/C21H24FN3S/c22-16-8-6-15(7-9-16)14-25-19-10-11-20(25)13-18(12-19)24-21(26)23-17-4-2-1-3-5-17/h1-9,18-20H,10-14H2,(H2,23,24,26)/t18?,19-,20+.
What are the key properties of 1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea?
1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea has a molecular weight of 369.51 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea is sourced from PubChem (CID 1461025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).