1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)thiourea

C21H27N3OS — CID 1467083

IUPAC1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NC2C[C@H]3CCC[C@@H](C2)N3Cc2ccco2)c1
InChIInChI=1S/C21H27N3OS/c1-15-5-2-6-16(11-15)22-21(26)23-17-12-18-7-3-8-19(13-17)24(18)14-20-9-4-10-25-20/h2,4-6,9-11,17-19H,3,7-8,12-14H2,1H3,(H2,22,23,26)/t17?,18-,19+
InChIKeyWUXXEHVTGARFEV-YQQQUEKLSA-N
MW369.53 g/mol
LogP4.46
Rot. Bonds4

About 1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)thiourea

1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)thiourea (PubChem CID 1467083) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is 1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)thiourea
PubChem CID1467083
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC Name1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NC2C[C@H]3CCC[C@@H](C2)N3Cc2ccco2)c1
InChIInChI=1S/C21H27N3OS/c1-15-5-2-6-16(11-15)22-21(26)23-17-12-18-7-3-8-19(13-17)24(18)14-20-9-4-10-25-20/h2,4-6,9-11,17-19H,3,7-8,12-14H2,1H3,(H2,22,23,26)/t17?,18-,19+
InChIKeyWUXXEHVTGARFEV-YQQQUEKLSA-N
XLogP4.46
TPSA40.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.46
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-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)thiourea
CID 3218161
1-(3-ethoxyphenyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 91697618
1-(3,4-dimethylphenyl)-3-[(1R,5R)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]thiourea
CID 98110018
1-(3-methylphenyl)-3-[9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 3217885
1-ethyl-3-[(1S,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1467075
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
1-[(1R,5S)-8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methylphenyl)thiourea
CID 1461040
1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)urea
CID 1460967
1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
CID 1460523
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(3-methylphenyl)urea
CID 3217177

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)thiourea (CID 1467083) is 1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)NC2C[C@H]3CCC[C@@H](C2)N3Cc2ccco2)c1.
What is the InChIKey of 1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)thiourea?
The InChIKey is WUXXEHVTGARFEV-YQQQUEKLSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-15-5-2-6-16(11-15)22-21(26)23-17-12-18-7-3-8-19(13-17)24(18)14-20-9-4-10-25-20/h2,4-6,9-11,17-19H,3,7-8,12-14H2,1H3,(H2,22,23,26)/t17?,18-,19+.
What are the key properties of 1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)thiourea?
1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)thiourea has a molecular weight of 369.53 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 1467083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).