1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea

C19H28N3OS+ — CID 50937858

IUPAC1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESC=CC[NH+]1[C@@H]2CCC[C@@H]1CC(NC(=S)Nc1cccc(OC)c1)C2
InChIInChI=1S/C19H27N3OS/c1-3-10-22-16-7-5-8-17(22)12-15(11-16)21-19(24)20-14-6-4-9-18(13-14)23-2/h3-4,6,9,13,15-17H,1,5,7-8,10-12H2,2H3,(H2,20,21,24)/p+1/t16-,17-/m1/s1
InChIKeyKQTNGTIRGOCNJT-IAGOWNOFSA-O
MW346.52 g/mol
LogP2.14
Rot. Bonds5

About 1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea

1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea (PubChem CID 50937858) has the molecular formula C19H28N3OS+ and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea
PubChem CID50937858
Molecular FormulaC19H28N3OS+
Molecular Weight346.52 g/mol
Exact Mass346.19
IUPAC Name1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESC=CC[NH+]1[C@@H]2CCC[C@@H]1CC(NC(=S)Nc1cccc(OC)c1)C2
InChIInChI=1S/C19H27N3OS/c1-3-10-22-16-7-5-8-17(22)12-15(11-16)21-19(24)20-14-6-4-9-18(13-14)23-2/h3-4,6,9,13,15-17H,1,5,7-8,10-12H2,2H3,(H2,20,21,24)/p+1/t16-,17-/m1/s1
InChIKeyKQTNGTIRGOCNJT-IAGOWNOFSA-O
XLogP2.14
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1461728
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CID 11919190
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CID 7942231
1-(3-methoxyphenyl)-3-[3-[(3-methoxyphenyl)carbamoylamino]cyclohexyl]urea
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CID 78747539
1-(2-adamantyl)-3-(3-methoxyphenyl)thiourea
CID 3495008
1-[(1R,5S)-9-[(4-methylphenyl)methyl]-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea
CID 11901094
1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-3-(4-methoxyphenyl)thiourea
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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea (CID 50937858) is 1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea is C=CC[NH+]1[C@@H]2CCC[C@@H]1CC(NC(=S)Nc1cccc(OC)c1)C2.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea?
The InChIKey is KQTNGTIRGOCNJT-IAGOWNOFSA-O. The full InChI is InChI=1S/C19H27N3OS/c1-3-10-22-16-7-5-8-17(22)12-15(11-16)21-19(24)20-14-6-4-9-18(13-14)23-2/h3-4,6,9,13,15-17H,1,5,7-8,10-12H2,2H3,(H2,20,21,24)/p+1/t16-,17-/m1/s1.
What are the key properties of 1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea?
1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea has a molecular weight of 346.52 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[(1R,5R)-9-prop-2-enyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea is sourced from PubChem (CID 50937858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).