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

C16H13ClFN3OSe — CID 155542425

IUPAC1-(2-chlorophenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea
SMILESO=C(N/N=C1\CC[Se]c2ccc(F)cc21)Nc1ccccc1Cl
InChIInChI=1S/C16H13ClFN3OSe/c17-12-3-1-2-4-14(12)19-16(22)21-20-13-7-8-23-15-6-5-10(18)9-11(13)15/h1-6,9H,7-8H2,(H2,19,21,22)/b20-13+
InChIKeyQTEBGRPKKAJMCK-DEDYPNTBSA-N
MW396.71 g/mol
LogP3.16
Rot. Bonds2

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

1-(2-chlorophenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea (PubChem CID 155542425) has the molecular formula C16H13ClFN3OSe and a molecular weight of 396.71 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea
PubChem CID155542425
Molecular FormulaC16H13ClFN3OSe
Molecular Weight396.71 g/mol
Exact Mass396.99
IUPAC Name1-(2-chlorophenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea
SMILESO=C(N/N=C1\CC[Se]c2ccc(F)cc21)Nc1ccccc1Cl
InChIInChI=1S/C16H13ClFN3OSe/c17-12-3-1-2-4-14(12)19-16(22)21-20-13-7-8-23-15-6-5-10(18)9-11(13)15/h1-6,9H,7-8H2,(H2,19,21,22)/b20-13+
InChIKeyQTEBGRPKKAJMCK-DEDYPNTBSA-N
XLogP3.16
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.71
LogP ≤ 53.16
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-(2,5-dimethylphenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea
CID 155528921
1-(3,5-dichlorophenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea
CID 155533860
1-(2-ethylphenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea
CID 155548048
1-(3,5-dichlorophenyl)-3-[(E)-(6-methyl-2,3-dihydroselenochromen-4-ylidene)amino]urea
CID 155557807
1-[(E)-(6-methyl-2,3-dihydroselenochromen-4-ylidene)amino]-3-phenylurea
CID 155558441
1-[(E)-2,3-dihydroselenochromen-4-ylideneamino]-3-(2-ethylphenyl)urea
CID 155559874
1-(2-chlorophenyl)-3-[(E)-(6-methyl-2,3-dihydroselenochromen-4-ylidene)amino]urea
CID 155562493
1-(2,4-dichlorophenyl)-3-[(E)-(4-fluorophenyl)methylideneamino]urea
CID 138975715
1-(2-chlorophenyl)-3-[(E)-1-(4-methylphenyl)ethylideneamino]urea
CID 76309442
1-(2-chlorophenyl)-3-[(E)-1-(4-chlorophenyl)ethylideneamino]urea
CID 76316667
1-(2-chlorophenyl)-3-[(E)-(4-chlorophenyl)methylideneamino]urea
CID 76331241
1-(4-Chlorophenyl)-3-[[2-(4-fluorophenyl)-1-phenylethylidene]amino]urea
CID 53896168

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea (CID 155542425) is 1-(2-chlorophenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea is O=C(N/N=C1\CC[Se]c2ccc(F)cc21)Nc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea?
The InChIKey is QTEBGRPKKAJMCK-DEDYPNTBSA-N. The full InChI is InChI=1S/C16H13ClFN3OSe/c17-12-3-1-2-4-14(12)19-16(22)21-20-13-7-8-23-15-6-5-10(18)9-11(13)15/h1-6,9H,7-8H2,(H2,19,21,22)/b20-13+.
What are the key properties of 1-(2-chlorophenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea?
1-(2-chlorophenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea has a molecular weight of 396.71 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea is sourced from PubChem (CID 155542425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).