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

C23H35N3S — CID 1461642

IUPAC1-[(1R,5S)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)NC2C[C@H]3CCC[C@@H](C2)N3C2CCCCC2)cc1
InChIInChI=1S/C23H35N3S/c1-2-17-11-13-18(14-12-17)24-23(27)25-19-15-21-9-6-10-22(16-19)26(21)20-7-4-3-5-8-20/h11-14,19-22H,2-10,15-16H2,1H3,(H2,24,25,27)/t19?,21-,22+
InChIKeyMJLDMLSOSZUVJK-XDNSSPFJSA-N
MW385.62 g/mol
LogP5.25
Rot. Bonds4

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

1-[(1R,5S)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-ethylphenyl)thiourea (PubChem CID 1461642) has the molecular formula C23H35N3S and a molecular weight of 385.62 g/mol. Its IUPAC name is 1-[(1R,5S)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-ethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(1R,5S)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-ethylphenyl)thiourea
PubChem CID1461642
Molecular FormulaC23H35N3S
Molecular Weight385.62 g/mol
Exact Mass385.26
IUPAC Name1-[(1R,5S)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)NC2C[C@H]3CCC[C@@H](C2)N3C2CCCCC2)cc1
InChIInChI=1S/C23H35N3S/c1-2-17-11-13-18(14-12-17)24-23(27)25-19-15-21-9-6-10-22(16-19)26(21)20-7-4-3-5-8-20/h11-14,19-22H,2-10,15-16H2,1H3,(H2,24,25,27)/t19?,21-,22+
InChIKeyMJLDMLSOSZUVJK-XDNSSPFJSA-N
XLogP5.25
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.62
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1R,5S)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-ethylphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-ethylphenyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461410
1-(4-chlorophenyl)-3-(9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
CID 3218010
1-(4-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 3218178
1-(4-chlorophenyl)-3-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)thiourea
CID 43813844
1-(3-chlorophenyl)-3-(9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
CID 3218031
1-(3-chlorophenyl)-3-[(1R,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461586
1-[(1S,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,3-dimethylphenyl)thiourea
CID 1461594
1-[(1S,5S)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)thiourea
CID 98110191
1-[(1R,5R)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-phenylurea
CID 1461622
1-[(1R,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methoxyphenyl)urea
CID 1461544
1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,5-dimethylphenyl)thiourea
CID 51684782
1-(4-fluorophenyl)-3-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea
CID 1461031

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-ethylphenyl)thiourea?
The IUPAC name of 1-[(1R,5S)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-ethylphenyl)thiourea (CID 1461642) is 1-[(1R,5S)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-ethylphenyl)thiourea.
What is the SMILES notation for 1-[(1R,5S)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-ethylphenyl)thiourea?
The canonical SMILES for 1-[(1R,5S)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-ethylphenyl)thiourea is CCc1ccc(NC(=S)NC2C[C@H]3CCC[C@@H](C2)N3C2CCCCC2)cc1.
What is the InChIKey of 1-[(1R,5S)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-ethylphenyl)thiourea?
The InChIKey is MJLDMLSOSZUVJK-XDNSSPFJSA-N. The full InChI is InChI=1S/C23H35N3S/c1-2-17-11-13-18(14-12-17)24-23(27)25-19-15-21-9-6-10-22(16-19)26(21)20-7-4-3-5-8-20/h11-14,19-22H,2-10,15-16H2,1H3,(H2,24,25,27)/t19?,21-,22+.
What are the key properties of 1-[(1R,5S)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-ethylphenyl)thiourea?
1-[(1R,5S)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-ethylphenyl)thiourea has a molecular weight of 385.62 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-ethylphenyl)thiourea is sourced from PubChem (CID 1461642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).