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

C23H29N3S — CID 7402527

IUPAC1-[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)NC1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
InChIInChI=1S/C23H29N3S/c27-23(24-14-13-18-7-3-1-4-8-18)25-20-15-21-11-12-22(16-20)26(21)17-19-9-5-2-6-10-19/h1-10,20-22H,11-17H2,(H2,24,25,27)/t20?,21-,22+
InChIKeyVDNMALJFIDGEGE-FRIKZZABSA-N
MW379.57 g/mol
LogP3.89
Rot. Bonds6

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

1-[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylethyl)thiourea (PubChem CID 7402527) has the molecular formula C23H29N3S and a molecular weight of 379.57 g/mol. Its IUPAC name is 1-[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylethyl)thiourea
PubChem CID7402527
Molecular FormulaC23H29N3S
Molecular Weight379.57 g/mol
Exact Mass379.21
IUPAC Name1-[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)NC1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
InChIInChI=1S/C23H29N3S/c27-23(24-14-13-18-7-3-1-4-8-18)25-20-15-21-11-12-22(16-20)26(21)17-19-9-5-2-6-10-19/h1-10,20-22H,11-17H2,(H2,24,25,27)/t20?,21-,22+
InChIKeyVDNMALJFIDGEGE-FRIKZZABSA-N
XLogP3.89
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 53.89
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-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methoxyethyl)thiourea
CID 98109923
1-[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylpropyl)thiourea
CID 7402504
1-cyclododecyl-3-(2-phenylethyl)thiourea
CID 17298455
1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea
CID 1461025
1-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3,4-dimethylphenyl)thiourea
CID 1461819
1-[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-ethoxyphenyl)thiourea
CID 98109952
1-[(1R,5R)-8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea
CID 7389566
N-[(1S,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-2-bromobenzamide
CID 7223858
(1R,5S)-8-benzyl-3-chloro-8-azabicyclo[3.2.1]octane
CID 13382844
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)naphthalene-2-carboxamide
CID 54577620
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
CID 70122183
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-cyclobutyl-2-methylguanidine
CID 119154102

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylethyl)thiourea (CID 7402527) is 1-[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylethyl)thiourea is S=C(NCCc1ccccc1)NC1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1.
What is the InChIKey of 1-[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylethyl)thiourea?
The InChIKey is VDNMALJFIDGEGE-FRIKZZABSA-N. The full InChI is InChI=1S/C23H29N3S/c27-23(24-14-13-18-7-3-1-4-8-18)25-20-15-21-11-12-22(16-20)26(21)17-19-9-5-2-6-10-19/h1-10,20-22H,11-17H2,(H2,24,25,27)/t20?,21-,22+.
What are the key properties of 1-[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylethyl)thiourea?
1-[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylethyl)thiourea has a molecular weight of 379.57 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 7402527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).