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

C16H12Cl2FN3OSe — CID 155533860

IUPAC1-(3,5-dichlorophenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea
SMILESO=C(N/N=C1\CC[Se]c2ccc(F)cc21)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H12Cl2FN3OSe/c17-9-5-10(18)7-12(6-9)20-16(23)22-21-14-3-4-24-15-2-1-11(19)8-13(14)15/h1-2,5-8H,3-4H2,(H2,20,22,23)/b21-14+
InChIKeyVZSXRRWRBOGPLL-KGENOOAVSA-N
MW431.16 g/mol
LogP3.81
Rot. Bonds2

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

1-(3,5-dichlorophenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea (PubChem CID 155533860) has the molecular formula C16H12Cl2FN3OSe and a molecular weight of 431.16 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea
PubChem CID155533860
Molecular FormulaC16H12Cl2FN3OSe
Molecular Weight431.16 g/mol
Exact Mass430.95
IUPAC Name1-(3,5-dichlorophenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea
SMILESO=C(N/N=C1\CC[Se]c2ccc(F)cc21)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H12Cl2FN3OSe/c17-9-5-10(18)7-12(6-9)20-16(23)22-21-14-3-4-24-15-2-1-11(19)8-13(14)15/h1-2,5-8H,3-4H2,(H2,20,22,23)/b21-14+
InChIKeyVZSXRRWRBOGPLL-KGENOOAVSA-N
XLogP3.81
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.16
LogP ≤ 53.81
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-chlorophenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea
CID 155542425
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-(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-chlorophenyl)ethylideneamino]urea
CID 76316667
1-(4-Chlorophenyl)-3-[[2-(4-fluorophenyl)-1-phenylethylidene]amino]urea
CID 53896168
1-[1,2-Bis(4-chlorophenyl)ethylideneamino]-3-[4-(trifluoromethyl)phenyl]urea
CID 54216294
1-[[1-(3-Chlorophenyl)-2-phenylethylidene]amino]-3-[4-(trifluoromethyl)phenyl]urea
CID 88473120
4-(3-chloro-4-fluorophenyl)-6-phenyl-5-sulfanylidene-2H-1,2,4-triazin-3-one
CID 2751638
1-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-3-phenylurea
CID 8861720
1-[(E)-benzylideneamino]-3-(3-chloro-4-fluorophenyl)urea
CID 49851251

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea (CID 155533860) is 1-(3,5-dichlorophenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea is O=C(N/N=C1\CC[Se]c2ccc(F)cc21)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea?
The InChIKey is VZSXRRWRBOGPLL-KGENOOAVSA-N. The full InChI is InChI=1S/C16H12Cl2FN3OSe/c17-9-5-10(18)7-12(6-9)20-16(23)22-21-14-3-4-24-15-2-1-11(19)8-13(14)15/h1-2,5-8H,3-4H2,(H2,20,22,23)/b21-14+.
What are the key properties of 1-(3,5-dichlorophenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea?
1-(3,5-dichlorophenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea has a molecular weight of 431.16 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea is sourced from PubChem (CID 155533860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).