1-[[2,4-bis(4-fluorophenyl)-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]-3-phenylthiourea

C27H26F2N4S — CID 52953126

IUPAC1-[[2,4-bis(4-fluorophenyl)-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]-3-phenylthiourea
SMILESFc1ccc(C2NC(c3ccc(F)cc3)C3CCCC2C3=NNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C27H26F2N4S/c28-19-13-9-17(10-14-19)24-22-7-4-8-23(25(31-24)18-11-15-20(29)16-12-18)26(22)32-33-27(34)30-21-5-2-1-3-6-21/h1-3,5-6,9-16,22-25,31H,4,7-8H2,(H2,30,33,34)
InChIKeyXRJZHLVCOBNMPM-UHFFFAOYSA-N
MW476.60 g/mol
LogP6.11
Rot. Bonds4

About 1-[[2,4-bis(4-fluorophenyl)-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]-3-phenylthiourea

1-[[2,4-bis(4-fluorophenyl)-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]-3-phenylthiourea (PubChem CID 52953126) has the molecular formula C27H26F2N4S and a molecular weight of 476.60 g/mol. Its IUPAC name is 1-[[2,4-bis(4-fluorophenyl)-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[2,4-bis(4-fluorophenyl)-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]-3-phenylthiourea
PubChem CID52953126
Molecular FormulaC27H26F2N4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC Name1-[[2,4-bis(4-fluorophenyl)-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]-3-phenylthiourea
SMILESFc1ccc(C2NC(c3ccc(F)cc3)C3CCCC2C3=NNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C27H26F2N4S/c28-19-13-9-17(10-14-19)24-22-7-4-8-23(25(31-24)18-11-15-20(29)16-12-18)26(22)32-33-27(34)30-21-5-2-1-3-6-21/h1-3,5-6,9-16,22-25,31H,4,7-8H2,(H2,30,33,34)
InChIKeyXRJZHLVCOBNMPM-UHFFFAOYSA-N
XLogP6.11
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 56.11
H-Bond Donors ≤ 53
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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Related Compounds

[[(1S,2S,4S,5S)-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]urea
CID 99719880
1-[(E)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-3-(4-fluorophenyl)thiourea
CID 9410649
1-[(Z)-[(6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanylidene]amino]-3-phenylthiourea
CID 11398087
1-[(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]-3-phenylthiourea
CID 5138245
1-[[2,6-bis(4-methoxyphenyl)-3,5-dimethyloxan-4-ylidene]amino]-3-phenylthiourea
CID 52918151
1-phenyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea
CID 3698134
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylthiourea
CID 92512959
1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-fluorophenyl)thiourea
CID 914747
1-(4-fluorophenyl)-3-[3-[(4-fluorophenyl)carbamothioylamino]phenyl]thiourea
CID 3450278
2,4-bis(4-chlorophenyl)-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine
CID 46878944
1-cycloheptyl-3-phenylthiourea
CID 4085620
1-[(E)-(6,9-dimethyl-3,4,4a,9a-tetrahydro-2H-carbazol-1-ylidene)amino]-3-phenylthiourea
CID 90379180

Frequently Asked Questions

What is the IUPAC name of 1-[[2,4-bis(4-fluorophenyl)-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]-3-phenylthiourea?
The IUPAC name of 1-[[2,4-bis(4-fluorophenyl)-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]-3-phenylthiourea (CID 52953126) is 1-[[2,4-bis(4-fluorophenyl)-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[2,4-bis(4-fluorophenyl)-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[2,4-bis(4-fluorophenyl)-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]-3-phenylthiourea is Fc1ccc(C2NC(c3ccc(F)cc3)C3CCCC2C3=NNC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-[[2,4-bis(4-fluorophenyl)-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]-3-phenylthiourea?
The InChIKey is XRJZHLVCOBNMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4S/c28-19-13-9-17(10-14-19)24-22-7-4-8-23(25(31-24)18-11-15-20(29)16-12-18)26(22)32-33-27(34)30-21-5-2-1-3-6-21/h1-3,5-6,9-16,22-25,31H,4,7-8H2,(H2,30,33,34).
What are the key properties of 1-[[2,4-bis(4-fluorophenyl)-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]-3-phenylthiourea?
1-[[2,4-bis(4-fluorophenyl)-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]-3-phenylthiourea has a molecular weight of 476.60 g/mol, XLogP of 6.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,4-bis(4-fluorophenyl)-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]-3-phenylthiourea is sourced from PubChem (CID 52953126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).