1-(2,5-dimethylphenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea

C18H18FN3OSe — CID 155528921

IUPAC1-(2,5-dimethylphenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea
SMILESCc1ccc(C)c(NC(=O)N/N=C2\CC[Se]c3ccc(F)cc32)c1
InChIInChI=1S/C18H18FN3OSe/c1-11-3-4-12(2)16(9-11)20-18(23)22-21-15-7-8-24-17-6-5-13(19)10-14(15)17/h3-6,9-10H,7-8H2,1-2H3,(H2,20,22,23)/b21-15+
InChIKeyQYLGFBHRYSSZMR-RCCKNPSSSA-N
MW390.32 g/mol
LogP3.12
Rot. Bonds2

About 1-(2,5-dimethylphenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea

1-(2,5-dimethylphenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea (PubChem CID 155528921) has the molecular formula C18H18FN3OSe and a molecular weight of 390.32 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea
PubChem CID155528921
Molecular FormulaC18H18FN3OSe
Molecular Weight390.32 g/mol
Exact Mass391.06
IUPAC Name1-(2,5-dimethylphenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea
SMILESCc1ccc(C)c(NC(=O)N/N=C2\CC[Se]c3ccc(F)cc32)c1
InChIInChI=1S/C18H18FN3OSe/c1-11-3-4-12(2)16(9-11)20-18(23)22-21-15-7-8-24-17-6-5-13(19)10-14(15)17/h3-6,9-10H,7-8H2,1-2H3,(H2,20,22,23)/b21-15+
InChIKeyQYLGFBHRYSSZMR-RCCKNPSSSA-N
XLogP3.12
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 53.12
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

1-phenyl-3-[(E)-1-phenylhexylideneamino]urea
CID 6373500
1-Phenylethanone N-phenylsemicarbazone
CID 9584792
1-[(Z)-1-(4-methylphenyl)ethylideneamino]-3-phenylurea
CID 5407232
2-methyl-1-phenyl-1-propanone N-phenylsemicarbazone
CID 5411019
1-phenyl-1-propanone N-phenylsemicarbazone
CID 6944388
1-(4-Methylphenyl)ethanone N-phenylsemicarbazone
CID 5757040
1-(2,6-dimethylphenyl)-3-[(E)-1-phenylethylideneamino]urea
CID 11543725
1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-(2,6-dimethylphenyl)urea
CID 11645060
1-[(E)-1-(4-aminophenyl)ethylideneamino]-3-(2,6-dimethylphenyl)urea
CID 11695057
1-naphthalen-1-yl-3-[(E)-1-phenylethylideneamino]urea
CID 46839095
1-[(E)-1-(4-methylphenyl)ethylideneamino]-3-naphthalen-1-ylurea
CID 46839230
1-(2-ethylphenyl)-3-[(E)-(6-methyl-2,3-dihydroselenochromen-4-ylidene)amino]urea
CID 155520800

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea (CID 155528921) is 1-(2,5-dimethylphenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea is Cc1ccc(C)c(NC(=O)N/N=C2\CC[Se]c3ccc(F)cc32)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea?
The InChIKey is QYLGFBHRYSSZMR-RCCKNPSSSA-N. The full InChI is InChI=1S/C18H18FN3OSe/c1-11-3-4-12(2)16(9-11)20-18(23)22-21-15-7-8-24-17-6-5-13(19)10-14(15)17/h3-6,9-10H,7-8H2,1-2H3,(H2,20,22,23)/b21-15+.
What are the key properties of 1-(2,5-dimethylphenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea?
1-(2,5-dimethylphenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea has a molecular weight of 390.32 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea is sourced from PubChem (CID 155528921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).