1-[(Z)-[(6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanylidene]amino]-3-phenylthiourea

C32H36N4S — CID 11398087

IUPAC1-[(Z)-[(6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanylidene]amino]-3-phenylthiourea
SMILESS=C(N/N=C1/CC2(N3CCCCC3)C[C@@H](c3ccccc3)C1[C@H](c1ccccc1)C2)Nc1ccccc1
InChIInChI=1S/C32H36N4S/c37-31(33-26-17-9-3-10-18-26)35-34-29-23-32(36-19-11-4-12-20-36)21-27(24-13-5-1-6-14-24)30(29)28(22-32)25-15-7-2-8-16-25/h1-3,5-10,13-18,27-28,30H,4,11-12,19-23H2,(H2,33,35,37)/b34-29-/t27-,28-,30?,32?/m0/s1
InChIKeyZLNTWDQXNAQWDN-XDLVGVSHSA-N
MW508.74 g/mol
LogP6.93
Rot. Bonds5

About 1-[(Z)-[(6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanylidene]amino]-3-phenylthiourea

1-[(Z)-[(6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanylidene]amino]-3-phenylthiourea (PubChem CID 11398087) has the molecular formula C32H36N4S and a molecular weight of 508.74 g/mol. Its IUPAC name is 1-[(Z)-[(6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanylidene]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(Z)-[(6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanylidene]amino]-3-phenylthiourea
PubChem CID11398087
Molecular FormulaC32H36N4S
Molecular Weight508.74 g/mol
Exact Mass508.27
IUPAC Name1-[(Z)-[(6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanylidene]amino]-3-phenylthiourea
SMILESS=C(N/N=C1/CC2(N3CCCCC3)C[C@@H](c3ccccc3)C1[C@H](c1ccccc1)C2)Nc1ccccc1
InChIInChI=1S/C32H36N4S/c37-31(33-26-17-9-3-10-18-26)35-34-29-23-32(36-19-11-4-12-20-36)21-27(24-13-5-1-6-14-24)30(29)28(22-32)25-15-7-2-8-16-25/h1-3,5-10,13-18,27-28,30H,4,11-12,19-23H2,(H2,33,35,37)/b34-29-/t27-,28-,30?,32?/m0/s1
InChIKeyZLNTWDQXNAQWDN-XDLVGVSHSA-N
XLogP6.93
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.74
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[(6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanylidene]amino]-3-phenylthiourea?
The IUPAC name of 1-[(Z)-[(6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanylidene]amino]-3-phenylthiourea (CID 11398087) is 1-[(Z)-[(6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanylidene]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[(Z)-[(6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanylidene]amino]-3-phenylthiourea?
The canonical SMILES for 1-[(Z)-[(6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanylidene]amino]-3-phenylthiourea is S=C(N/N=C1/CC2(N3CCCCC3)C[C@@H](c3ccccc3)C1[C@H](c1ccccc1)C2)Nc1ccccc1.
What is the InChIKey of 1-[(Z)-[(6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanylidene]amino]-3-phenylthiourea?
The InChIKey is ZLNTWDQXNAQWDN-XDLVGVSHSA-N. The full InChI is InChI=1S/C32H36N4S/c37-31(33-26-17-9-3-10-18-26)35-34-29-23-32(36-19-11-4-12-20-36)21-27(24-13-5-1-6-14-24)30(29)28(22-32)25-15-7-2-8-16-25/h1-3,5-10,13-18,27-28,30H,4,11-12,19-23H2,(H2,33,35,37)/b34-29-/t27-,28-,30?,32?/m0/s1.
What are the key properties of 1-[(Z)-[(6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanylidene]amino]-3-phenylthiourea?
1-[(Z)-[(6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanylidene]amino]-3-phenylthiourea has a molecular weight of 508.74 g/mol, XLogP of 6.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[(6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanylidene]amino]-3-phenylthiourea is sourced from PubChem (CID 11398087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).