[(E)-[(2S,4aS,8aS)-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-ylidene]amino]urea

C16H21N3OSe — CID 10337928

IUPAC[(E)-[(2S,4aS,8aS)-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-ylidene]amino]urea
SMILESNC(=O)N/N=C1\C[C@@H](c2ccccc2)[Se][C@H]2CCCC[C@@H]12
InChIInChI=1S/C16H21N3OSe/c17-16(20)19-18-13-10-15(11-6-2-1-3-7-11)21-14-9-5-4-8-12(13)14/h1-3,6-7,12,14-15H,4-5,8-10H2,(H3,17,19,20)/b18-13+/t12-,14-,15-/m0/s1
InChIKeyAMHYXIZPSYVAQC-JWEOJCAJSA-N
MW350.32 g/mol
LogP2.84
Rot. Bonds2

About [(E)-[(2S,4aS,8aS)-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-ylidene]amino]urea

[(E)-[(2S,4aS,8aS)-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-ylidene]amino]urea (PubChem CID 10337928) has the molecular formula C16H21N3OSe and a molecular weight of 350.32 g/mol. Its IUPAC name is [(E)-[(2S,4aS,8aS)-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-ylidene]amino]urea.

Molecular Properties

Compound Name[(E)-[(2S,4aS,8aS)-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-ylidene]amino]urea
PubChem CID10337928
Molecular FormulaC16H21N3OSe
Molecular Weight350.32 g/mol
Exact Mass351.08
IUPAC Name[(E)-[(2S,4aS,8aS)-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-ylidene]amino]urea
SMILESNC(=O)N/N=C1\C[C@@H](c2ccccc2)[Se][C@H]2CCCC[C@@H]12
InChIInChI=1S/C16H21N3OSe/c17-16(20)19-18-13-10-15(11-6-2-1-3-7-11)21-14-9-5-4-8-12(13)14/h1-3,6-7,12,14-15H,4-5,8-10H2,(H3,17,19,20)/b18-13+/t12-,14-,15-/m0/s1
InChIKeyAMHYXIZPSYVAQC-JWEOJCAJSA-N
XLogP2.84
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-[(2R,4aS,8aS)-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-ylidene]amino]thiourea
CID 100978173
[(E)-(3-methyl-2,6-diphenylselenan-4-ylidene)amino]urea
CID 11825208
[[(1R,2S,4S,5R)-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonan-9-ylidene]amino]urea
CID 50944144
[[(1S,2S,4S,5S)-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]urea
CID 99719880
[(2S)-2-phenylcyclohexyl]urea
CID 141176309
[(2-pyridin-2-ylcyclohexylidene)amino]urea
CID 5146946
[(E)-[(2R)-5-oxo-1,2-diphenylpyrrolidin-3-ylidene]amino]urea
CID 98550911
[(E)-[(2R)-2-pyridin-2-ylcyclohexylidene]amino]urea
CID 98151079
[(2-methyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-4-ylidene)amino]urea
CID 165343370
[(Z)-(2-bromocyclohexylidene)amino]urea
CID 6294921
[(Z)-(2-methylcyclohexylidene)amino]urea
CID 5374162
[(E)-[(1R,10R)-2-bicyclo[8.1.0]undecanylidene]amino]urea
CID 11896369

Frequently Asked Questions

What is the IUPAC name of [(E)-[(2S,4aS,8aS)-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-ylidene]amino]urea?
The IUPAC name of [(E)-[(2S,4aS,8aS)-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-ylidene]amino]urea (CID 10337928) is [(E)-[(2S,4aS,8aS)-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-ylidene]amino]urea.
What is the SMILES notation for [(E)-[(2S,4aS,8aS)-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-ylidene]amino]urea?
The canonical SMILES for [(E)-[(2S,4aS,8aS)-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-ylidene]amino]urea is NC(=O)N/N=C1\C[C@@H](c2ccccc2)[Se][C@H]2CCCC[C@@H]12.
What is the InChIKey of [(E)-[(2S,4aS,8aS)-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-ylidene]amino]urea?
The InChIKey is AMHYXIZPSYVAQC-JWEOJCAJSA-N. The full InChI is InChI=1S/C16H21N3OSe/c17-16(20)19-18-13-10-15(11-6-2-1-3-7-11)21-14-9-5-4-8-12(13)14/h1-3,6-7,12,14-15H,4-5,8-10H2,(H3,17,19,20)/b18-13+/t12-,14-,15-/m0/s1.
What are the key properties of [(E)-[(2S,4aS,8aS)-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-ylidene]amino]urea?
[(E)-[(2S,4aS,8aS)-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-ylidene]amino]urea has a molecular weight of 350.32 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(2S,4aS,8aS)-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-ylidene]amino]urea is sourced from PubChem (CID 10337928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).