1-benzyl-3-(5-nitro-1,3-thiazol-2-yl)urea

C11H10N4O3S — CID 10286133

IUPAC1-benzyl-3-(5-nitro-1,3-thiazol-2-yl)urea
SMILESO=C(NCc1ccccc1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C11H10N4O3S/c16-10(12-6-8-4-2-1-3-5-8)14-11-13-7-9(19-11)15(17)18/h1-5,7H,6H2,(H2,12,13,14,16)
InChIKeyCKDGJQLBXUOVSI-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.37
Rot. Bonds4

About 1-benzyl-3-(5-nitro-1,3-thiazol-2-yl)urea

1-benzyl-3-(5-nitro-1,3-thiazol-2-yl)urea (PubChem CID 10286133) has the molecular formula C11H10N4O3S and a molecular weight of 278.29 g/mol. Its IUPAC name is 1-benzyl-3-(5-nitro-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(5-nitro-1,3-thiazol-2-yl)urea
PubChem CID10286133
Molecular FormulaC11H10N4O3S
Molecular Weight278.29 g/mol
Exact Mass278.05
IUPAC Name1-benzyl-3-(5-nitro-1,3-thiazol-2-yl)urea
SMILESO=C(NCc1ccccc1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C11H10N4O3S/c16-10(12-6-8-4-2-1-3-5-8)14-11-13-7-9(19-11)15(17)18/h1-5,7H,6H2,(H2,12,13,14,16)
InChIKeyCKDGJQLBXUOVSI-UHFFFAOYSA-N
XLogP2.37
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(5-nitro-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-benzyl-3-(5-nitro-1,3-thiazol-2-yl)urea (CID 10286133) is 1-benzyl-3-(5-nitro-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-benzyl-3-(5-nitro-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-benzyl-3-(5-nitro-1,3-thiazol-2-yl)urea is O=C(NCc1ccccc1)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 1-benzyl-3-(5-nitro-1,3-thiazol-2-yl)urea?
The InChIKey is CKDGJQLBXUOVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3S/c16-10(12-6-8-4-2-1-3-5-8)14-11-13-7-9(19-11)15(17)18/h1-5,7H,6H2,(H2,12,13,14,16).
What are the key properties of 1-benzyl-3-(5-nitro-1,3-thiazol-2-yl)urea?
1-benzyl-3-(5-nitro-1,3-thiazol-2-yl)urea has a molecular weight of 278.29 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(5-nitro-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 10286133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).