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

C21H23F2N3S — CID 1461031

IUPAC1-(4-fluorophenyl)-3-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea
SMILESFc1ccc(CN2[C@@H]3CC[C@H]2CC(NC(=S)Nc2ccc(F)cc2)C3)cc1
InChIInChI=1S/C21H23F2N3S/c22-15-3-1-14(2-4-15)13-26-19-9-10-20(26)12-18(11-19)25-21(27)24-17-7-5-16(23)6-8-17/h1-8,18-20H,9-13H2,(H2,24,25,27)/t18?,19-,20+
InChIKeyISHRASLPQNAHAW-IHWFROFDSA-N
MW387.50 g/mol
LogP4.45
Rot. Bonds4

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

1-(4-fluorophenyl)-3-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea (PubChem CID 1461031) has the molecular formula C21H23F2N3S and a molecular weight of 387.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea
PubChem CID1461031
Molecular FormulaC21H23F2N3S
Molecular Weight387.50 g/mol
Exact Mass387.16
IUPAC Name1-(4-fluorophenyl)-3-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea
SMILESFc1ccc(CN2[C@@H]3CC[C@H]2CC(NC(=S)Nc2ccc(F)cc2)C3)cc1
InChIInChI=1S/C21H23F2N3S/c22-15-3-1-14(2-4-15)13-26-19-9-10-20(26)12-18(11-19)25-21(27)24-17-7-5-16(23)6-8-17/h1-8,18-20H,9-13H2,(H2,24,25,27)/t18?,19-,20+
InChIKeyISHRASLPQNAHAW-IHWFROFDSA-N
XLogP4.45
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.45
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-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea
CID 1461025
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-[(1R,5R)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 50903492
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
2-chloro-N-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide
CID 68822844
1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methylphenyl)urea
CID 3217240
1-[(1S,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methoxyphenyl)urea
CID 98109689
1-[(1R,5S)-8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methylphenyl)thiourea
CID 1461040
1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea
CID 1461819

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea (CID 1461031) is 1-(4-fluorophenyl)-3-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea is Fc1ccc(CN2[C@@H]3CC[C@H]2CC(NC(=S)Nc2ccc(F)cc2)C3)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea?
The InChIKey is ISHRASLPQNAHAW-IHWFROFDSA-N. The full InChI is InChI=1S/C21H23F2N3S/c22-15-3-1-14(2-4-15)13-26-19-9-10-20(26)12-18(11-19)25-21(27)24-17-7-5-16(23)6-8-17/h1-8,18-20H,9-13H2,(H2,24,25,27)/t18?,19-,20+.
What are the key properties of 1-(4-fluorophenyl)-3-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea?
1-(4-fluorophenyl)-3-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea has a molecular weight of 387.50 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea is sourced from PubChem (CID 1461031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).