1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea

C24H31N3S — CID 1461819

IUPAC1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NC2C[C@@H]3CCC[C@@H](C2)N3Cc2ccccc2)cc1C
InChIInChI=1S/C24H31N3S/c1-17-11-12-20(13-18(17)2)25-24(28)26-21-14-22-9-6-10-23(15-21)27(22)16-19-7-4-3-5-8-19/h3-5,7-8,11-13,21-23H,6,9-10,14-16H2,1-2H3,(H2,25,26,28)/t22-,23-/m0/s1
InChIKeyAWEAYUXTOXOPFE-GOTSBHOMSA-N
MW393.60 g/mol
LogP5.18
Rot. Bonds4

About 1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea

1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea (PubChem CID 1461819) has the molecular formula C24H31N3S and a molecular weight of 393.60 g/mol. Its IUPAC name is 1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea
PubChem CID1461819
Molecular FormulaC24H31N3S
Molecular Weight393.60 g/mol
Exact Mass393.22
IUPAC Name1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NC2C[C@@H]3CCC[C@@H](C2)N3Cc2ccccc2)cc1C
InChIInChI=1S/C24H31N3S/c1-17-11-12-20(13-18(17)2)25-24(28)26-21-14-22-9-6-10-23(15-21)27(22)16-19-7-4-3-5-8-19/h3-5,7-8,11-13,21-23H,6,9-10,14-16H2,1-2H3,(H2,25,26,28)/t22-,23-/m0/s1
InChIKeyAWEAYUXTOXOPFE-GOTSBHOMSA-N
XLogP5.18
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.60
LogP ≤ 55.18
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-(3,4-dimethylphenyl)-3-[(1R,5R)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]thiourea
CID 98110018
1-[(1S,5S)-9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methylphenyl)thiourea
CID 98110191
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
1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)thiourea
CID 43813924
1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea
CID 1461025
1-[(1R,5R)-8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea
CID 7389566
1-(4-fluorophenyl)-3-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea
CID 1461031
1-[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylethyl)thiourea
CID 7402527
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-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea
CID 7389689
1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)thiourea
CID 1467083

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea?
The IUPAC name of 1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea (CID 1461819) is 1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)NC2C[C@@H]3CCC[C@@H](C2)N3Cc2ccccc2)cc1C.
What is the InChIKey of 1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea?
The InChIKey is AWEAYUXTOXOPFE-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H31N3S/c1-17-11-12-20(13-18(17)2)25-24(28)26-21-14-22-9-6-10-23(15-21)27(22)16-19-7-4-3-5-8-19/h3-5,7-8,11-13,21-23H,6,9-10,14-16H2,1-2H3,(H2,25,26,28)/t22-,23-/m0/s1.
What are the key properties of 1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea?
1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea has a molecular weight of 393.60 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea is sourced from PubChem (CID 1461819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).