1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-fluorophenyl)methylideneamino]urea

C14H10FN5OS — CID 76853682

IUPAC1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-fluorophenyl)methylideneamino]urea
SMILESO=C(N/N=C/c1ccc(F)cc1)Nc1cccc2nsnc12
InChIInChI=1S/C14H10FN5OS/c15-10-6-4-9(5-7-10)8-16-18-14(21)17-11-2-1-3-12-13(11)20-22-19-12/h1-8H,(H2,17,18,21)/b16-8+
InChIKeyLKHDOSUCYKCMGC-LZYBPNLTSA-N
MW315.33 g/mol
LogP2.99
Rot. Bonds3

About 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-fluorophenyl)methylideneamino]urea

1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-fluorophenyl)methylideneamino]urea (PubChem CID 76853682) has the molecular formula C14H10FN5OS and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-fluorophenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-fluorophenyl)methylideneamino]urea
PubChem CID76853682
Molecular FormulaC14H10FN5OS
Molecular Weight315.33 g/mol
Exact Mass315.06
IUPAC Name1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-fluorophenyl)methylideneamino]urea
SMILESO=C(N/N=C/c1ccc(F)cc1)Nc1cccc2nsnc12
InChIInChI=1S/C14H10FN5OS/c15-10-6-4-9(5-7-10)8-16-18-14(21)17-11-2-1-3-12-13(11)20-22-19-12/h1-8H,(H2,17,18,21)/b16-8+
InChIKeyLKHDOSUCYKCMGC-LZYBPNLTSA-N
XLogP2.99
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-benzylideneamino]urea
CID 76853683
1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 137206095
1-[(Z)-(4-fluorophenyl)methylideneamino]-3-[(4-fluorophenyl)methylideneamino]urea
CID 5383880
1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(3-hydroxy-5-methylphenyl)methylideneamino]urea;1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-[4-(pyrazol-1-ylmethyl)phenyl]methylideneamino]urea;methane
CID 172950131
2-amino-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 110470032
ethyl 2-(N-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]-4-fluoroanilino)acetate
CID 97029137
N-(2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide
CID 20931137
N-(2-chlorophenyl)-N'-[(4-fluorophenyl)methylideneamino]propanediamide
CID 3974770
1-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5227027
N-(2-ethylphenyl)-N'-[(4-fluorophenyl)methylideneamino]oxamide
CID 4642668
1-(3-chloro-2-methylphenyl)-3-[(Z)-(4-hydroxyphenyl)methylideneamino]urea
CID 135545371
4-fluoro-N-[(Z)-(4-fluorophenyl)methylideneamino]benzamide
CID 5394348

Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-fluorophenyl)methylideneamino]urea?
The IUPAC name of 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-fluorophenyl)methylideneamino]urea (CID 76853682) is 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-fluorophenyl)methylideneamino]urea.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-fluorophenyl)methylideneamino]urea?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-fluorophenyl)methylideneamino]urea is O=C(N/N=C/c1ccc(F)cc1)Nc1cccc2nsnc12.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-fluorophenyl)methylideneamino]urea?
The InChIKey is LKHDOSUCYKCMGC-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H10FN5OS/c15-10-6-4-9(5-7-10)8-16-18-14(21)17-11-2-1-3-12-13(11)20-22-19-12/h1-8H,(H2,17,18,21)/b16-8+.
What are the key properties of 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-fluorophenyl)methylideneamino]urea?
1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-fluorophenyl)methylideneamino]urea has a molecular weight of 315.33 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-fluorophenyl)methylideneamino]urea is sourced from PubChem (CID 76853682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).