1-[(1R,5S)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,5-dimethylphenyl)thiourea

C24H32N3S+ — CID 7389804

IUPAC1-[(1R,5S)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,5-dimethylphenyl)thiourea
SMILESCc1cc(C)cc(NC(=S)NC2C[C@H]3CCC[C@@H](C2)[NH+]3Cc2ccccc2)c1
InChIInChI=1S/C24H31N3S/c1-17-11-18(2)13-20(12-17)25-24(28)26-21-14-22-9-6-10-23(15-21)27(22)16-19-7-4-3-5-8-19/h3-5,7-8,11-13,21-23H,6,9-10,14-16H2,1-2H3,(H2,25,26,28)/p+1/t21?,22-,23+
InChIKeyRCFJPAORUQWPHZ-NOTZXAQLSA-O
MW394.61 g/mol
LogP3.76
Rot. Bonds4

About 1-[(1R,5S)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,5-dimethylphenyl)thiourea

1-[(1R,5S)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,5-dimethylphenyl)thiourea (PubChem CID 7389804) has the molecular formula C24H32N3S+ and a molecular weight of 394.61 g/mol. Its IUPAC name is 1-[(1R,5S)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,5-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(1R,5S)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,5-dimethylphenyl)thiourea
PubChem CID7389804
Molecular FormulaC24H32N3S+
Molecular Weight394.61 g/mol
Exact Mass394.23
IUPAC Name1-[(1R,5S)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,5-dimethylphenyl)thiourea
SMILESCc1cc(C)cc(NC(=S)NC2C[C@H]3CCC[C@@H](C2)[NH+]3Cc2ccccc2)c1
InChIInChI=1S/C24H31N3S/c1-17-11-18(2)13-20(12-17)25-24(28)26-21-14-22-9-6-10-23(15-21)27(22)16-19-7-4-3-5-8-19/h3-5,7-8,11-13,21-23H,6,9-10,14-16H2,1-2H3,(H2,25,26,28)/p+1/t21?,22-,23+
InChIKeyRCFJPAORUQWPHZ-NOTZXAQLSA-O
XLogP3.76
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.61
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea
CID 11901094
1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
CID 50937938
1-(3,5-dimethylphenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]urea
CID 7399816
1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea
CID 7389662
3-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-1,1-diethylurea
CID 50937696
1-cyclooctyl-3-(3,5-dimethylphenyl)thiourea
CID 19650518
1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-methylphenyl)thiourea
CID 2464474
1-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)urea
CID 50937969
1-(3,5-dimethylphenyl)-3-[(1R,5S)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea
CID 7402754
1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-methoxyphenyl)thiourea
CID 7389556
N-[(1R,5S)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-fluorobenzamide
CID 11861829
1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea
CID 7389689

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,5-dimethylphenyl)thiourea?
The IUPAC name of 1-[(1R,5S)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,5-dimethylphenyl)thiourea (CID 7389804) is 1-[(1R,5S)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,5-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[(1R,5S)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,5-dimethylphenyl)thiourea?
The canonical SMILES for 1-[(1R,5S)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,5-dimethylphenyl)thiourea is Cc1cc(C)cc(NC(=S)NC2C[C@H]3CCC[C@@H](C2)[NH+]3Cc2ccccc2)c1.
What is the InChIKey of 1-[(1R,5S)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,5-dimethylphenyl)thiourea?
The InChIKey is RCFJPAORUQWPHZ-NOTZXAQLSA-O. The full InChI is InChI=1S/C24H31N3S/c1-17-11-18(2)13-20(12-17)25-24(28)26-21-14-22-9-6-10-23(15-21)27(22)16-19-7-4-3-5-8-19/h3-5,7-8,11-13,21-23H,6,9-10,14-16H2,1-2H3,(H2,25,26,28)/p+1/t21?,22-,23+.
What are the key properties of 1-[(1R,5S)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,5-dimethylphenyl)thiourea?
1-[(1R,5S)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,5-dimethylphenyl)thiourea has a molecular weight of 394.61 g/mol, XLogP of 3.76, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,5-dimethylphenyl)thiourea is sourced from PubChem (CID 7389804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).