1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methoxyethyl)thiourea

C18H27N3OS — CID 98109923

IUPAC1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NC1C[C@H]2CC[C@H](C1)N2Cc1ccccc1
InChIInChI=1S/C18H27N3OS/c1-22-10-9-19-18(23)20-15-11-16-7-8-17(12-15)21(16)13-14-5-3-2-4-6-14/h2-6,15-17H,7-13H2,1H3,(H2,19,20,23)/t16-,17-/m1/s1
InChIKeyVFRLDCMGGXSFQP-IAGOWNOFSA-N
MW333.50 g/mol
LogP2.29
Rot. Bonds6

About 1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methoxyethyl)thiourea

1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methoxyethyl)thiourea (PubChem CID 98109923) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is 1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methoxyethyl)thiourea
PubChem CID98109923
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NC1C[C@H]2CC[C@H](C1)N2Cc1ccccc1
InChIInChI=1S/C18H27N3OS/c1-22-10-9-19-18(23)20-15-11-16-7-8-17(12-15)21(16)13-14-5-3-2-4-6-14/h2-6,15-17H,7-13H2,1H3,(H2,19,20,23)/t16-,17-/m1/s1
InChIKeyVFRLDCMGGXSFQP-IAGOWNOFSA-N
XLogP2.29
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylethyl)thiourea
CID 7402527
1-[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylpropyl)thiourea
CID 7402504
1-[(1R,5R)-8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea
CID 7389566
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methoxybenzamide;hydrochloride
CID 3059281
1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-ethoxyphenyl)thiourea
CID 98109952
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2,4,5-trimethoxybenzamide
CID 3059383
1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea
CID 1461819
1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea
CID 1461025
N-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-4-ethoxybenzamide
CID 98109975
N-[(1S,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-2-bromobenzamide
CID 7223858
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)naphthalene-2-carboxamide
CID 54577620

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methoxyethyl)thiourea (CID 98109923) is 1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methoxyethyl)thiourea is COCCNC(=S)NC1C[C@H]2CC[C@H](C1)N2Cc1ccccc1.
What is the InChIKey of 1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methoxyethyl)thiourea?
The InChIKey is VFRLDCMGGXSFQP-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-22-10-9-19-18(23)20-15-11-16-7-8-17(12-15)21(16)13-14-5-3-2-4-6-14/h2-6,15-17H,7-13H2,1H3,(H2,19,20,23)/t16-,17-/m1/s1.
What are the key properties of 1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methoxyethyl)thiourea?
1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methoxyethyl)thiourea has a molecular weight of 333.50 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 98109923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).