1-(3-ethoxyphenyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea

C22H29N3O2S — CID 91697618

IUPAC1-(3-ethoxyphenyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESCCOc1cccc(NC(=S)NC2CC3CCCC(C2)N3Cc2ccco2)c1
InChIInChI=1S/C22H29N3O2S/c1-2-26-20-9-3-6-16(14-20)23-22(28)24-17-12-18-7-4-8-19(13-17)25(18)15-21-10-5-11-27-21/h3,5-6,9-11,14,17-19H,2,4,7-8,12-13,15H2,1H3,(H2,23,24,28)
InChIKeyFDKBWAAKFGPWJZ-UHFFFAOYSA-N
MW399.56 g/mol
LogP4.55
Rot. Bonds6

About 1-(3-ethoxyphenyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea

1-(3-ethoxyphenyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea (PubChem CID 91697618) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-(3-ethoxyphenyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea.

Molecular Properties

Compound Name1-(3-ethoxyphenyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
PubChem CID91697618
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name1-(3-ethoxyphenyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESCCOc1cccc(NC(=S)NC2CC3CCCC(C2)N3Cc2ccco2)c1
InChIInChI=1S/C22H29N3O2S/c1-2-26-20-9-3-6-16(14-20)23-22(28)24-17-12-18-7-4-8-19(13-17)25(18)15-21-10-5-11-27-21/h3,5-6,9-11,14,17-19H,2,4,7-8,12-13,15H2,1H3,(H2,23,24,28)
InChIKeyFDKBWAAKFGPWJZ-UHFFFAOYSA-N
XLogP4.55
TPSA49.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)thiourea
CID 3218161
1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)thiourea
CID 1467083
1-(4-ethoxyphenyl)-3-[(1S,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1467063
1-ethyl-3-[(1S,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1467075
1-(3,4-dimethylphenyl)-3-[(1R,5R)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]thiourea
CID 98110018
1-(3-fluorophenyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 3217300
1-[8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea
CID 3217845
1-(2,6-dimethylphenyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 6421283
N-ethyl-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 62712896
1-[(1S,5R)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methylsulfanylphenyl)urea
CID 1460946
1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)urea
CID 1460967
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(3-ethoxyphenyl)thiourea
CID 100593582

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyphenyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The IUPAC name of 1-(3-ethoxyphenyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea (CID 91697618) is 1-(3-ethoxyphenyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea.
What is the SMILES notation for 1-(3-ethoxyphenyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The canonical SMILES for 1-(3-ethoxyphenyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea is CCOc1cccc(NC(=S)NC2CC3CCCC(C2)N3Cc2ccco2)c1.
What is the InChIKey of 1-(3-ethoxyphenyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The InChIKey is FDKBWAAKFGPWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-2-26-20-9-3-6-16(14-20)23-22(28)24-17-12-18-7-4-8-19(13-17)25(18)15-21-10-5-11-27-21/h3,5-6,9-11,14,17-19H,2,4,7-8,12-13,15H2,1H3,(H2,23,24,28).
What are the key properties of 1-(3-ethoxyphenyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
1-(3-ethoxyphenyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea has a molecular weight of 399.56 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyphenyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea is sourced from PubChem (CID 91697618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).