1-(4-ethylphenyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea

C20H31N3S — CID 1461410

IUPAC1-(4-ethylphenyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESCCCN1[C@@H]2CCC[C@@H]1CC(NC(=S)Nc1ccc(CC)cc1)C2
InChIInChI=1S/C20H31N3S/c1-3-12-23-18-6-5-7-19(23)14-17(13-18)22-20(24)21-16-10-8-15(4-2)9-11-16/h8-11,17-19H,3-7,12-14H2,1-2H3,(H2,21,22,24)/t18-,19-/m1/s1
InChIKeyPBPZLSSNOGQANV-RTBURBONSA-N
MW345.56 g/mol
LogP4.33
Rot. Bonds5

About 1-(4-ethylphenyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea

1-(4-ethylphenyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea (PubChem CID 1461410) has the molecular formula C20H31N3S and a molecular weight of 345.56 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
PubChem CID1461410
Molecular FormulaC20H31N3S
Molecular Weight345.56 g/mol
Exact Mass345.22
IUPAC Name1-(4-ethylphenyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESCCCN1[C@@H]2CCC[C@@H]1CC(NC(=S)Nc1ccc(CC)cc1)C2
InChIInChI=1S/C20H31N3S/c1-3-12-23-18-6-5-7-19(23)14-17(13-18)22-20(24)21-16-10-8-15(4-2)9-11-16/h8-11,17-19H,3-7,12-14H2,1-2H3,(H2,21,22,24)/t18-,19-/m1/s1
InChIKeyPBPZLSSNOGQANV-RTBURBONSA-N
XLogP4.33
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.56
LogP ≤ 54.33
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-[(1R,5S)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-ethylphenyl)thiourea
CID 1461642
1-(4-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 3218178
1-(2-ethylphenyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea;hydrochloride
CID 175654352
1-[(1S,5S)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)thiourea
CID 98110191
1-(4-fluorophenyl)-3-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea
CID 1461031
1-(2-methylpropyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461392
1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea
CID 1461819
1-(4-chlorophenyl)-3-(9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
CID 3218010
1-(3-methoxypropyl)-3-(9-propyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
CID 3217957
4-bromo-N-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1461488
1-[(1R,5R)-8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea
CID 7389566
1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea
CID 1461025

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The IUPAC name of 1-(4-ethylphenyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea (CID 1461410) is 1-(4-ethylphenyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea is CCCN1[C@@H]2CCC[C@@H]1CC(NC(=S)Nc1ccc(CC)cc1)C2.
What is the InChIKey of 1-(4-ethylphenyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The InChIKey is PBPZLSSNOGQANV-RTBURBONSA-N. The full InChI is InChI=1S/C20H31N3S/c1-3-12-23-18-6-5-7-19(23)14-17(13-18)22-20(24)21-16-10-8-15(4-2)9-11-16/h8-11,17-19H,3-7,12-14H2,1-2H3,(H2,21,22,24)/t18-,19-/m1/s1.
What are the key properties of 1-(4-ethylphenyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
1-(4-ethylphenyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea has a molecular weight of 345.56 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea is sourced from PubChem (CID 1461410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).