1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2,3-dimethylphenyl)thiourea

C24H31N3S — CID 3218081

IUPAC1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)NC2CC3CCCC(C2)N3Cc2ccccc2)c1C
InChIInChI=1S/C24H31N3S/c1-17-8-6-13-23(18(17)2)26-24(28)25-20-14-21-11-7-12-22(15-20)27(21)16-19-9-4-3-5-10-19/h3-6,8-10,13,20-22H,7,11-12,14-16H2,1-2H3,(H2,25,26,28)
InChIKeyFQBNDSJMJYUEHD-UHFFFAOYSA-N
MW393.60 g/mol
LogP5.18
Rot. Bonds4

About 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2,3-dimethylphenyl)thiourea

1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2,3-dimethylphenyl)thiourea (PubChem CID 3218081) has the molecular formula C24H31N3S and a molecular weight of 393.60 g/mol. Its IUPAC name is 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2,3-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2,3-dimethylphenyl)thiourea
PubChem CID3218081
Molecular FormulaC24H31N3S
Molecular Weight393.60 g/mol
Exact Mass393.22
IUPAC Name1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)NC2CC3CCCC(C2)N3Cc2ccccc2)c1C
InChIInChI=1S/C24H31N3S/c1-17-8-6-13-23(18(17)2)26-24(28)25-20-14-21-11-7-12-22(15-20)27(21)16-19-9-4-3-5-10-19/h3-6,8-10,13,20-22H,7,11-12,14-16H2,1-2H3,(H2,25,26,28)
InChIKeyFQBNDSJMJYUEHD-UHFFFAOYSA-N
XLogP5.18
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.60
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2,3-dimethylphenyl)thiourea?
The IUPAC name of 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2,3-dimethylphenyl)thiourea (CID 3218081) is 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2,3-dimethylphenyl)thiourea.
What is the SMILES notation for 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2,3-dimethylphenyl)thiourea?
The canonical SMILES for 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2,3-dimethylphenyl)thiourea is Cc1cccc(NC(=S)NC2CC3CCCC(C2)N3Cc2ccccc2)c1C.
What is the InChIKey of 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2,3-dimethylphenyl)thiourea?
The InChIKey is FQBNDSJMJYUEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3S/c1-17-8-6-13-23(18(17)2)26-24(28)25-20-14-21-11-7-12-22(15-20)27(21)16-19-9-4-3-5-10-19/h3-6,8-10,13,20-22H,7,11-12,14-16H2,1-2H3,(H2,25,26,28).
What are the key properties of 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2,3-dimethylphenyl)thiourea?
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2,3-dimethylphenyl)thiourea has a molecular weight of 393.60 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2,3-dimethylphenyl)thiourea is sourced from PubChem (CID 3218081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).