1-(2-ethylphenyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea;hydrochloride

C20H32ClN3S — CID 175654352

IUPAC1-(2-ethylphenyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea;hydrochloride
SMILESCCCN1C2CCCC1CC(NC(=S)Nc1ccccc1CC)C2.Cl
InChIInChI=1S/C20H31N3S.ClH/c1-3-12-23-17-9-7-10-18(23)14-16(13-17)21-20(24)22-19-11-6-5-8-15(19)4-2;/h5-6,8,11,16-18H,3-4,7,9-10,12-14H2,1-2H3,(H2,21,22,24);1H
InChIKeyGEISGIQVFHEIIA-UHFFFAOYSA-N
MW382.02 g/mol
LogP4.75
Rot. Bonds5

About 1-(2-ethylphenyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea;hydrochloride

1-(2-ethylphenyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea;hydrochloride (PubChem CID 175654352) has the molecular formula C20H32ClN3S and a molecular weight of 382.02 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea;hydrochloride.

Molecular Properties

Compound Name1-(2-ethylphenyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea;hydrochloride
PubChem CID175654352
Molecular FormulaC20H32ClN3S
Molecular Weight382.02 g/mol
Exact Mass381.20
IUPAC Name1-(2-ethylphenyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea;hydrochloride
SMILESCCCN1C2CCCC1CC(NC(=S)Nc1ccccc1CC)C2.Cl
InChIInChI=1S/C20H31N3S.ClH/c1-3-12-23-17-9-7-10-18(23)14-16(13-17)21-20(24)22-19-11-6-5-8-15(19)4-2;/h5-6,8,11,16-18H,3-4,7,9-10,12-14H2,1-2H3,(H2,21,22,24);1H
InChIKeyGEISGIQVFHEIIA-UHFFFAOYSA-N
XLogP4.75
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.02
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethylphenyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461410
1-(2-ethylphenyl)-3-[(1R,5R)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea
CID 50937819
1-[(1S,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 1461381
1-(2-phenylphenyl)-3-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1461532
N-[(1S,5R)-9-[(2-ethylphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide
CID 11901106
1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)thiourea
CID 43813924
1-(2-methylpropyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461392
1,3-bis(2-ethylphenyl)thiourea
CID 3034485
(E)-3-phenyl-N-[(1S,5S)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]prop-2-enamide
CID 7403091
1-(2-ethylphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 19652717
4-bromo-N-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1461488
1-(2-chlorophenyl)-3-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461288

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea;hydrochloride?
The IUPAC name of 1-(2-ethylphenyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea;hydrochloride (CID 175654352) is 1-(2-ethylphenyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea;hydrochloride.
What is the SMILES notation for 1-(2-ethylphenyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea;hydrochloride?
The canonical SMILES for 1-(2-ethylphenyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea;hydrochloride is CCCN1C2CCCC1CC(NC(=S)Nc1ccccc1CC)C2.Cl.
What is the InChIKey of 1-(2-ethylphenyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea;hydrochloride?
The InChIKey is GEISGIQVFHEIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3S.ClH/c1-3-12-23-17-9-7-10-18(23)14-16(13-17)21-20(24)22-19-11-6-5-8-15(19)4-2;/h5-6,8,11,16-18H,3-4,7,9-10,12-14H2,1-2H3,(H2,21,22,24);1H.
What are the key properties of 1-(2-ethylphenyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea;hydrochloride?
1-(2-ethylphenyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea;hydrochloride has a molecular weight of 382.02 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea;hydrochloride is sourced from PubChem (CID 175654352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).