1-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea

C23H30N3S+ — CID 11901094

IUPAC1-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea
SMILESCc1ccc(C[NH+]2[C@@H]3CCC[C@H]2CC(NC(=S)Nc2ccccc2)C3)cc1
InChIInChI=1S/C23H29N3S/c1-17-10-12-18(13-11-17)16-26-21-8-5-9-22(26)15-20(14-21)25-23(27)24-19-6-3-2-4-7-19/h2-4,6-7,10-13,20-22H,5,8-9,14-16H2,1H3,(H2,24,25,27)/p+1/t20?,21-,22+
InChIKeyZNKVDBASFUVEAO-FRIKZZABSA-O
MW380.58 g/mol
LogP3.45
Rot. Bonds4

About 1-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea

1-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea (PubChem CID 11901094) has the molecular formula C23H30N3S+ and a molecular weight of 380.58 g/mol. Its IUPAC name is 1-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea
PubChem CID11901094
Molecular FormulaC23H30N3S+
Molecular Weight380.58 g/mol
Exact Mass380.22
IUPAC Name1-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea
SMILESCc1ccc(C[NH+]2[C@@H]3CCC[C@H]2CC(NC(=S)Nc2ccccc2)C3)cc1
InChIInChI=1S/C23H29N3S/c1-17-10-12-18(13-11-17)16-26-21-8-5-9-22(26)15-20(14-21)25-23(27)24-19-6-3-2-4-7-19/h2-4,6-7,10-13,20-22H,5,8-9,14-16H2,1H3,(H2,24,25,27)/p+1/t20?,21-,22+
InChIKeyZNKVDBASFUVEAO-FRIKZZABSA-O
XLogP3.45
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.58
LogP ≤ 53.45
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-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,5-dimethylphenyl)thiourea
CID 7389804
1-[(1R,5R)-9-[(4-fluorophenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)urea
CID 50937969
1-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
CID 50937938
1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea
CID 7389662
1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-methylphenyl)thiourea
CID 2464474
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-(4-methoxyphenyl)thiourea
CID 7389556
1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-phenylurea
CID 7402606
1-(4-ethylphenyl)-3-[(1R,5S)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea
CID 7389624
N-[(1S,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide
CID 11902322
3-[(1R,5R)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-1,1-diethylurea
CID 50937696
1-[(1R,5S)-8-benzyl-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 7402582

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea?
The IUPAC name of 1-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea (CID 11901094) is 1-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea?
The canonical SMILES for 1-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea is Cc1ccc(C[NH+]2[C@@H]3CCC[C@H]2CC(NC(=S)Nc2ccccc2)C3)cc1.
What is the InChIKey of 1-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea?
The InChIKey is ZNKVDBASFUVEAO-FRIKZZABSA-O. The full InChI is InChI=1S/C23H29N3S/c1-17-10-12-18(13-11-17)16-26-21-8-5-9-22(26)15-20(14-21)25-23(27)24-19-6-3-2-4-7-19/h2-4,6-7,10-13,20-22H,5,8-9,14-16H2,1H3,(H2,24,25,27)/p+1/t20?,21-,22+.
What are the key properties of 1-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea?
1-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea has a molecular weight of 380.58 g/mol, XLogP of 3.45, 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-[(4-methylphenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea is sourced from PubChem (CID 11901094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).