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

C14H11N5OS — CID 76853683

IUPAC1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-benzylideneamino]urea
SMILESO=C(N/N=C/c1ccccc1)Nc1cccc2nsnc12
InChIInChI=1S/C14H11N5OS/c20-14(17-15-9-10-5-2-1-3-6-10)16-11-7-4-8-12-13(11)19-21-18-12/h1-9H,(H2,16,17,20)/b15-9+
InChIKeyPTSCKUYGEQSUEZ-OQLLNIDSSA-N
MW297.34 g/mol
LogP2.85
Rot. Bonds3

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

1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-benzylideneamino]urea (PubChem CID 76853683) has the molecular formula C14H11N5OS and a molecular weight of 297.34 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-benzylideneamino]urea.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-benzylideneamino]urea
PubChem CID76853683
Molecular FormulaC14H11N5OS
Molecular Weight297.34 g/mol
Exact Mass297.07
IUPAC Name1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-benzylideneamino]urea
SMILESO=C(N/N=C/c1ccccc1)Nc1cccc2nsnc12
InChIInChI=1S/C14H11N5OS/c20-14(17-15-9-10-5-2-1-3-6-10)16-11-7-4-8-12-13(11)19-21-18-12/h1-9H,(H2,16,17,20)/b15-9+
InChIKeyPTSCKUYGEQSUEZ-OQLLNIDSSA-N
XLogP2.85
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.85
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)-(4-fluorophenyl)methylideneamino]urea
CID 76853682
1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 137206095
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
1-[(E)-benzylideneamino]-3-pyridin-4-ylurea
CID 10243365
N-(2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide
CID 20931137
N-(2,1,3-benzothiadiazol-4-yl)-2-(2-fluorophenyl)sulfanylacetamide
CID 7484468
1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-benzylideneamino]urea
CID 25197655
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-phenylacetate
CID 7874873
trans-(1S,3S)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95390554
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-benzoylbenzoate
CID 16539755
1-(2-methylphenyl)-3-[(E)-(4-methylphenyl)methylideneamino]urea
CID 118673276

Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-benzylideneamino]urea?
The IUPAC name of 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-benzylideneamino]urea (CID 76853683) is 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-benzylideneamino]urea.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-benzylideneamino]urea?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-benzylideneamino]urea is O=C(N/N=C/c1ccccc1)Nc1cccc2nsnc12.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-benzylideneamino]urea?
The InChIKey is PTSCKUYGEQSUEZ-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H11N5OS/c20-14(17-15-9-10-5-2-1-3-6-10)16-11-7-4-8-12-13(11)19-21-18-12/h1-9H,(H2,16,17,20)/b15-9+.
What are the key properties of 1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-benzylideneamino]urea?
1-(2,1,3-benzothiadiazol-4-yl)-3-[(E)-benzylideneamino]urea has a molecular weight of 297.34 g/mol, XLogP of 2.85, 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)-benzylideneamino]urea is sourced from PubChem (CID 76853683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).