1-(1,2,3-benzothiadiazol-5-yl)-3-(3-nitrophenyl)urea

C13H9N5O3S — CID 46261952

IUPAC1-(1,2,3-benzothiadiazol-5-yl)-3-(3-nitrophenyl)urea
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc2snnc2c1
InChIInChI=1S/C13H9N5O3S/c19-13(14-8-2-1-3-10(6-8)18(20)21)15-9-4-5-12-11(7-9)16-17-22-12/h1-7H,(H2,14,15,19)
InChIKeyQJWJHFXMJLLDEW-UHFFFAOYSA-N
MW315.31 g/mol
LogP3.24
Rot. Bonds3

About 1-(1,2,3-benzothiadiazol-5-yl)-3-(3-nitrophenyl)urea

1-(1,2,3-benzothiadiazol-5-yl)-3-(3-nitrophenyl)urea (PubChem CID 46261952) has the molecular formula C13H9N5O3S and a molecular weight of 315.31 g/mol. Its IUPAC name is 1-(1,2,3-benzothiadiazol-5-yl)-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-(1,2,3-benzothiadiazol-5-yl)-3-(3-nitrophenyl)urea
PubChem CID46261952
Molecular FormulaC13H9N5O3S
Molecular Weight315.31 g/mol
Exact Mass315.04
IUPAC Name1-(1,2,3-benzothiadiazol-5-yl)-3-(3-nitrophenyl)urea
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc2snnc2c1
InChIInChI=1S/C13H9N5O3S/c19-13(14-8-2-1-3-10(6-8)18(20)21)15-9-4-5-12-11(7-9)16-17-22-12/h1-7H,(H2,14,15,19)
InChIKeyQJWJHFXMJLLDEW-UHFFFAOYSA-N
XLogP3.24
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxyphenyl)-3-(3-nitrophenyl)urea
CID 28540569
1-(1,2,3-benzothiadiazol-5-yl)-3-(2-methylphenyl)urea
CID 46261971
1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)urea
CID 24970910
N-[4-[(3-nitrophenyl)carbamoylamino]anilino]carbamoyl iodide
CID 88714573
N-methyl-4-[(3-nitrophenyl)carbamoylamino]benzamide
CID 17180814
1-(4-fluoroanilino)-3-(3-nitrophenyl)urea
CID 51223381
1-(1,2,3-benzothiadiazol-5-yl)-3-(2,4-dichlorophenyl)urea
CID 3784740
1-[3-(3-nitrophenyl)phenyl]-3-phenylurea
CID 110446797
2-[2-[(3-nitrophenyl)carbamoyl]hydrazinyl]-2-oxoacetamide
CID 5073595
1-(6-bromo-2-pyridinyl)-3-(3-nitrophenyl)urea
CID 43520597
1-methoxy-3-(3-nitrophenyl)urea
CID 41474055
1-(3-nitrophenyl)-3-(trifluoromethyl)urea
CID 108865882

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3-benzothiadiazol-5-yl)-3-(3-nitrophenyl)urea?
The IUPAC name of 1-(1,2,3-benzothiadiazol-5-yl)-3-(3-nitrophenyl)urea (CID 46261952) is 1-(1,2,3-benzothiadiazol-5-yl)-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-(1,2,3-benzothiadiazol-5-yl)-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-(1,2,3-benzothiadiazol-5-yl)-3-(3-nitrophenyl)urea is O=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc2snnc2c1.
What is the InChIKey of 1-(1,2,3-benzothiadiazol-5-yl)-3-(3-nitrophenyl)urea?
The InChIKey is QJWJHFXMJLLDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O3S/c19-13(14-8-2-1-3-10(6-8)18(20)21)15-9-4-5-12-11(7-9)16-17-22-12/h1-7H,(H2,14,15,19).
What are the key properties of 1-(1,2,3-benzothiadiazol-5-yl)-3-(3-nitrophenyl)urea?
1-(1,2,3-benzothiadiazol-5-yl)-3-(3-nitrophenyl)urea has a molecular weight of 315.31 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3-benzothiadiazol-5-yl)-3-(3-nitrophenyl)urea is sourced from PubChem (CID 46261952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).