1-[(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-methoxyphenyl)thiourea

C28H31N3OS — CID 11691090

IUPAC1-[(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)N[C@@H]1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31N3OS/c1-32-24-15-9-8-14-23(24)29-28(33)30-26-22-16-18-31(19-17-22)27(26)25(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-15,22,25-27H,16-19H2,1H3,(H2,29,30,33)/t26-,27?/m1/s1
InChIKeyPVIGSSNGUGUCED-AVJYQCBHSA-N
MW457.64 g/mol
LogP5.28
Rot. Bonds6

About 1-[(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-methoxyphenyl)thiourea

1-[(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-methoxyphenyl)thiourea (PubChem CID 11691090) has the molecular formula C28H31N3OS and a molecular weight of 457.64 g/mol. Its IUPAC name is 1-[(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-methoxyphenyl)thiourea
PubChem CID11691090
Molecular FormulaC28H31N3OS
Molecular Weight457.64 g/mol
Exact Mass457.22
IUPAC Name1-[(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)N[C@@H]1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31N3OS/c1-32-24-15-9-8-14-23(24)29-28(33)30-26-22-16-18-31(19-17-22)27(26)25(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-15,22,25-27H,16-19H2,1H3,(H2,29,30,33)/t26-,27?/m1/s1
InChIKeyPVIGSSNGUGUCED-AVJYQCBHSA-N
XLogP5.28
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.64
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-[(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-methoxyphenyl)thiourea (CID 11691090) is 1-[(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)N[C@@H]1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-methoxyphenyl)thiourea?
The InChIKey is PVIGSSNGUGUCED-AVJYQCBHSA-N. The full InChI is InChI=1S/C28H31N3OS/c1-32-24-15-9-8-14-23(24)29-28(33)30-26-22-16-18-31(19-17-22)27(26)25(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-15,22,25-27H,16-19H2,1H3,(H2,29,30,33)/t26-,27?/m1/s1.
What are the key properties of 1-[(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-methoxyphenyl)thiourea?
1-[(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-methoxyphenyl)thiourea has a molecular weight of 457.64 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 11691090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).