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

C22H27FN3OS+ — CID 7389556

IUPAC1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NC2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccc(F)cc2)cc1
InChIInChI=1S/C22H26FN3OS/c1-27-21-10-6-17(7-11-21)24-22(28)25-18-12-19-8-9-20(13-18)26(19)14-15-2-4-16(23)5-3-15/h2-7,10-11,18-20H,8-9,12-14H2,1H3,(H2,24,25,28)/p+1/t18?,19-,20+
InChIKeyQIXWATIPOIUSQV-IHWFROFDSA-O
MW400.54 g/mol
LogP2.90
Rot. Bonds5

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

1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-methoxyphenyl)thiourea (PubChem CID 7389556) has the molecular formula C22H27FN3OS+ and a molecular weight of 400.54 g/mol. Its IUPAC name is 1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-methoxyphenyl)thiourea
PubChem CID7389556
Molecular FormulaC22H27FN3OS+
Molecular Weight400.54 g/mol
Exact Mass400.19
IUPAC Name1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NC2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccc(F)cc2)cc1
InChIInChI=1S/C22H26FN3OS/c1-27-21-10-6-17(7-11-21)24-22(28)25-18-12-19-8-9-20(13-18)26(19)14-15-2-4-16(23)5-3-15/h2-7,10-11,18-20H,8-9,12-14H2,1H3,(H2,24,25,28)/p+1/t18?,19-,20+
InChIKeyQIXWATIPOIUSQV-IHWFROFDSA-O
XLogP2.90
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methoxyphenyl)urea
CID 50937937
1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-phenylurea
CID 7402606
1-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)urea
CID 50937969
1-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea
CID 11901094
1-(4-ethylphenyl)-3-[(1R,5S)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea
CID 7389624
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-[(1R,5S)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,5-dimethylphenyl)thiourea
CID 7389804
1-[3-(4-fluorophenyl)propyl]-3-(4-methoxyphenyl)thiourea
CID 100673662
1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-fluorophenyl)thiourea
CID 7469935
1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea
CID 50937858
1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]cyclohexyl]methyl]cyclohexyl]thiourea
CID 4137701

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-methoxyphenyl)thiourea (CID 7389556) is 1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)NC2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-methoxyphenyl)thiourea?
The InChIKey is QIXWATIPOIUSQV-IHWFROFDSA-O. The full InChI is InChI=1S/C22H26FN3OS/c1-27-21-10-6-17(7-11-21)24-22(28)25-18-12-19-8-9-20(13-18)26(19)14-15-2-4-16(23)5-3-15/h2-7,10-11,18-20H,8-9,12-14H2,1H3,(H2,24,25,28)/p+1/t18?,19-,20+.
What are the key properties of 1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-methoxyphenyl)thiourea?
1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-methoxyphenyl)thiourea has a molecular weight of 400.54 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 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-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 7389556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).