1-(4-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea

C22H29N3S2 — CID 3218178

IUPAC1-(4-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESCCc1ccc(NC(=S)NC2CC3CCCC(C2)N3Cc2cccs2)cc1
InChIInChI=1S/C22H29N3S2/c1-2-16-8-10-17(11-9-16)23-22(26)24-18-13-19-5-3-6-20(14-18)25(19)15-21-7-4-12-27-21/h4,7-12,18-20H,2-3,5-6,13-15H2,1H3,(H2,23,24,26)
InChIKeyYULJENCEDMKCBO-UHFFFAOYSA-N
MW399.63 g/mol
LogP5.18
Rot. Bonds5

About 1-(4-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea

1-(4-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea (PubChem CID 3218178) has the molecular formula C22H29N3S2 and a molecular weight of 399.63 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
PubChem CID3218178
Molecular FormulaC22H29N3S2
Molecular Weight399.63 g/mol
Exact Mass399.18
IUPAC Name1-(4-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESCCc1ccc(NC(=S)NC2CC3CCCC(C2)N3Cc2cccs2)cc1
InChIInChI=1S/C22H29N3S2/c1-2-16-8-10-17(11-9-16)23-22(26)24-18-13-19-5-3-6-20(14-18)25(19)15-21-7-4-12-27-21/h4,7-12,18-20H,2-3,5-6,13-15H2,1H3,(H2,23,24,26)
InChIKeyYULJENCEDMKCBO-UHFFFAOYSA-N
XLogP5.18
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.63
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methoxyphenyl)-3-[(1S,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 98110318
1-(2-methylpropyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1467120
1-(4-ethoxyphenyl)-3-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1460931
1-(4-ethylphenyl)-3-[(1R,5S)-8-(thiophen-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea
CID 7389624
1-[(1R,5S)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-ethylphenyl)thiourea
CID 1461642
1-(4-methylsulfanylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 3217294
N-[(1R,5S)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]acetamide
CID 1467158
1-(4-cyanophenyl)-3-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1460936
1-(3,5-dimethylphenyl)-3-[(1R,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1460926
1-(3,5-dimethylphenyl)-3-[(1S,5R)-9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1460925
1-[(1S,5S)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)thiourea
CID 98110191

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The IUPAC name of 1-(4-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea (CID 3218178) is 1-(4-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea is CCc1ccc(NC(=S)NC2CC3CCCC(C2)N3Cc2cccs2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The InChIKey is YULJENCEDMKCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3S2/c1-2-16-8-10-17(11-9-16)23-22(26)24-18-13-19-5-3-6-20(14-18)25(19)15-21-7-4-12-27-21/h4,7-12,18-20H,2-3,5-6,13-15H2,1H3,(H2,23,24,26).
What are the key properties of 1-(4-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
1-(4-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea has a molecular weight of 399.63 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea is sourced from PubChem (CID 3218178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).