1-(3-methoxyphenyl)-3-(9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea

C19H27N3OS — CID 3218070

IUPAC1-(3-methoxyphenyl)-3-(9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
SMILESC=CCN1C2CCCC1CC(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)
InChIKeyKQTNGTIRGOCNJT-UHFFFAOYSA-N
MW345.51 g/mol
LogP3.55
Rot. Bonds5

About 1-(3-methoxyphenyl)-3-(9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea

1-(3-methoxyphenyl)-3-(9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea (PubChem CID 3218070) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-(9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-(9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
PubChem CID3218070
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC Name1-(3-methoxyphenyl)-3-(9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
SMILESC=CCN1C2CCCC1CC(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)
InChIKeyKQTNGTIRGOCNJT-UHFFFAOYSA-N
XLogP3.55
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-(9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea?
The IUPAC name of 1-(3-methoxyphenyl)-3-(9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea (CID 3218070) is 1-(3-methoxyphenyl)-3-(9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-(9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-(9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea is C=CCN1C2CCCC1CC(NC(=S)Nc1cccc(OC)c1)C2.
What is the InChIKey of 1-(3-methoxyphenyl)-3-(9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea?
The InChIKey is KQTNGTIRGOCNJT-UHFFFAOYSA-N. 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).
What are the key properties of 1-(3-methoxyphenyl)-3-(9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea?
1-(3-methoxyphenyl)-3-(9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea has a molecular weight of 345.51 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-(9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea is sourced from PubChem (CID 3218070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).