1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)thiourea

C23H28FN3S — CID 43813924

IUPAC1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NC1CC2CCCC(C1)N2Cc1ccc(F)cc1
InChIInChI=1S/C23H28FN3S/c1-16-5-2-3-8-22(16)26-23(28)25-19-13-20-6-4-7-21(14-19)27(20)15-17-9-11-18(24)12-10-17/h2-3,5,8-12,19-21H,4,6-7,13-15H2,1H3,(H2,25,26,28)
InChIKeyZNAUKODTZWVNAR-UHFFFAOYSA-N
MW397.56 g/mol
LogP5.01
Rot. Bonds4

About 1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)thiourea

1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)thiourea (PubChem CID 43813924) has the molecular formula C23H28FN3S and a molecular weight of 397.56 g/mol. Its IUPAC name is 1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)thiourea
PubChem CID43813924
Molecular FormulaC23H28FN3S
Molecular Weight397.56 g/mol
Exact Mass397.20
IUPAC Name1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NC1CC2CCCC(C1)N2Cc1ccc(F)cc1
InChIInChI=1S/C23H28FN3S/c1-16-5-2-3-8-22(16)26-23(28)25-19-13-20-6-4-7-21(14-19)27(20)15-17-9-11-18(24)12-10-17/h2-3,5,8-12,19-21H,4,6-7,13-15H2,1H3,(H2,25,26,28)
InChIKeyZNAUKODTZWVNAR-UHFFFAOYSA-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-[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-[(1S,5S)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)thiourea
CID 98110191
1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea
CID 1461025
1-(2,6-dimethylphenyl)-3-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 43813919
N-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-methylbenzamide
CID 98110207
1-(4-fluorophenyl)-3-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea
CID 1461031
1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 3217270
1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea
CID 1461819
1-[8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea
CID 3217845
1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)urea
CID 98109906
1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-ethoxyphenyl)thiourea
CID 98109952

Frequently Asked Questions

What is the IUPAC name of 1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)thiourea (CID 43813924) is 1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)NC1CC2CCCC(C1)N2Cc1ccc(F)cc1.
What is the InChIKey of 1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)thiourea?
The InChIKey is ZNAUKODTZWVNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3S/c1-16-5-2-3-8-22(16)26-23(28)25-19-13-20-6-4-7-21(14-19)27(20)15-17-9-11-18(24)12-10-17/h2-3,5,8-12,19-21H,4,6-7,13-15H2,1H3,(H2,25,26,28).
What are the key properties of 1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)thiourea?
1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-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-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 43813924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).