1-[(1S,5S)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)thiourea

C23H28FN3S — CID 98110191

IUPAC1-[(1S,5S)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NC2C[C@@H]3CCC[C@@H](C2)N3Cc2ccc(F)cc2)cc1
InChIInChI=1S/C23H28FN3S/c1-16-5-11-19(12-6-16)25-23(28)26-20-13-21-3-2-4-22(14-20)27(21)15-17-7-9-18(24)10-8-17/h5-12,20-22H,2-4,13-15H2,1H3,(H2,25,26,28)/t21-,22-/m0/s1
InChIKeyHWOOIKGSARUNLQ-VXKWHMMOSA-N
MW397.56 g/mol
LogP5.01
Rot. Bonds4

About 1-[(1S,5S)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)thiourea

1-[(1S,5S)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)thiourea (PubChem CID 98110191) has the molecular formula C23H28FN3S and a molecular weight of 397.56 g/mol. Its IUPAC name is 1-[(1S,5S)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(1S,5S)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)thiourea
PubChem CID98110191
Molecular FormulaC23H28FN3S
Molecular Weight397.56 g/mol
Exact Mass397.20
IUPAC Name1-[(1S,5S)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NC2C[C@@H]3CCC[C@@H](C2)N3Cc2ccc(F)cc2)cc1
InChIInChI=1S/C23H28FN3S/c1-16-5-11-19(12-6-16)25-23(28)26-20-13-21-3-2-4-22(14-20)27(21)15-17-7-9-18(24)10-8-17/h5-12,20-22H,2-4,13-15H2,1H3,(H2,25,26,28)/t21-,22-/m0/s1
InChIKeyHWOOIKGSARUNLQ-VXKWHMMOSA-N
XLogP5.01
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 55.01
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-(4-fluorophenyl)-3-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea
CID 1461031
1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea
CID 1461025
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-methylphenyl)thiourea
CID 3217809
1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea
CID 1461819
1-(4-ethylphenyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461410
1-(2,4-difluorophenyl)-3-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1467044
1-(2,6-dimethylphenyl)-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 43813919
1-(2-ethylphenyl)-3-[(1R,5R)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea
CID 50937819
N-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide
CID 43813930
1-[(1R,5R)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 50903492
1-(4-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 3218178

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[(1S,5S)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)thiourea (CID 98110191) is 1-[(1S,5S)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[(1S,5S)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[(1S,5S)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)NC2C[C@@H]3CCC[C@@H](C2)N3Cc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[(1S,5S)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)thiourea?
The InChIKey is HWOOIKGSARUNLQ-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H28FN3S/c1-16-5-11-19(12-6-16)25-23(28)26-20-13-21-3-2-4-22(14-20)27(21)15-17-7-9-18(24)10-8-17/h5-12,20-22H,2-4,13-15H2,1H3,(H2,25,26,28)/t21-,22-/m0/s1.
What are the key properties of 1-[(1S,5S)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)thiourea?
1-[(1S,5S)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)thiourea has a molecular weight of 397.56 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 98110191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).