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

C10H9N5O3S — CID 126601205

IUPAC1-(5-nitro-1,3-thiazol-2-yl)-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C10H9N5O3S/c16-9(12-5-7-2-1-3-11-4-7)14-10-13-6-8(19-10)15(17)18/h1-4,6H,5H2,(H2,12,13,14,16)
InChIKeyJJOZPIHSEWAYOE-UHFFFAOYSA-N
MW279.28 g/mol
LogP1.77
Rot. Bonds4

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

1-(5-nitro-1,3-thiazol-2-yl)-3-(pyridin-3-ylmethyl)urea (PubChem CID 126601205) has the molecular formula C10H9N5O3S and a molecular weight of 279.28 g/mol. Its IUPAC name is 1-(5-nitro-1,3-thiazol-2-yl)-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(5-nitro-1,3-thiazol-2-yl)-3-(pyridin-3-ylmethyl)urea
PubChem CID126601205
Molecular FormulaC10H9N5O3S
Molecular Weight279.28 g/mol
Exact Mass279.04
IUPAC Name1-(5-nitro-1,3-thiazol-2-yl)-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C10H9N5O3S/c16-9(12-5-7-2-1-3-11-4-7)14-10-13-6-8(19-10)15(17)18/h1-4,6H,5H2,(H2,12,13,14,16)
InChIKeyJJOZPIHSEWAYOE-UHFFFAOYSA-N
XLogP1.77
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 51.77
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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Frequently Asked Questions

What is the IUPAC name of 1-(5-nitro-1,3-thiazol-2-yl)-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-(5-nitro-1,3-thiazol-2-yl)-3-(pyridin-3-ylmethyl)urea (CID 126601205) is 1-(5-nitro-1,3-thiazol-2-yl)-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-(5-nitro-1,3-thiazol-2-yl)-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-(5-nitro-1,3-thiazol-2-yl)-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 1-(5-nitro-1,3-thiazol-2-yl)-3-(pyridin-3-ylmethyl)urea?
The InChIKey is JJOZPIHSEWAYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O3S/c16-9(12-5-7-2-1-3-11-4-7)14-10-13-6-8(19-10)15(17)18/h1-4,6H,5H2,(H2,12,13,14,16).
What are the key properties of 1-(5-nitro-1,3-thiazol-2-yl)-3-(pyridin-3-ylmethyl)urea?
1-(5-nitro-1,3-thiazol-2-yl)-3-(pyridin-3-ylmethyl)urea has a molecular weight of 279.28 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitro-1,3-thiazol-2-yl)-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 126601205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).