1-(3-nitrophenyl)-3-thiophen-2-ylurea

C11H9N3O3S — CID 3538663

IUPAC1-(3-nitrophenyl)-3-thiophen-2-ylurea
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)Nc1cccs1
InChIInChI=1S/C11H9N3O3S/c15-11(13-10-5-2-6-18-10)12-8-3-1-4-9(7-8)14(16)17/h1-7H,(H2,12,13,15)
InChIKeyIBTHNSTWRXPJGB-UHFFFAOYSA-N
MW263.28 g/mol
LogP3.30
Rot. Bonds3

About 1-(3-nitrophenyl)-3-thiophen-2-ylurea

1-(3-nitrophenyl)-3-thiophen-2-ylurea (PubChem CID 3538663) has the molecular formula C11H9N3O3S and a molecular weight of 263.28 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-3-thiophen-2-ylurea.

Molecular Properties

Compound Name1-(3-nitrophenyl)-3-thiophen-2-ylurea
PubChem CID3538663
Molecular FormulaC11H9N3O3S
Molecular Weight263.28 g/mol
Exact Mass263.04
IUPAC Name1-(3-nitrophenyl)-3-thiophen-2-ylurea
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)Nc1cccs1
InChIInChI=1S/C11H9N3O3S/c15-11(13-10-5-2-6-18-10)12-8-3-1-4-9(7-8)14(16)17/h1-7H,(H2,12,13,15)
InChIKeyIBTHNSTWRXPJGB-UHFFFAOYSA-N
XLogP3.30
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-nitrophenyl)-3-thiophen-2-ylurea?
The IUPAC name of 1-(3-nitrophenyl)-3-thiophen-2-ylurea (CID 3538663) is 1-(3-nitrophenyl)-3-thiophen-2-ylurea.
What is the SMILES notation for 1-(3-nitrophenyl)-3-thiophen-2-ylurea?
The canonical SMILES for 1-(3-nitrophenyl)-3-thiophen-2-ylurea is O=C(Nc1cccc([N+](=O)[O-])c1)Nc1cccs1.
What is the InChIKey of 1-(3-nitrophenyl)-3-thiophen-2-ylurea?
The InChIKey is IBTHNSTWRXPJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3S/c15-11(13-10-5-2-6-18-10)12-8-3-1-4-9(7-8)14(16)17/h1-7H,(H2,12,13,15).
What are the key properties of 1-(3-nitrophenyl)-3-thiophen-2-ylurea?
1-(3-nitrophenyl)-3-thiophen-2-ylurea has a molecular weight of 263.28 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-3-thiophen-2-ylurea is sourced from PubChem (CID 3538663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).