1-(2,6-dichlorophenyl)-3-(5-nitrothiophen-3-yl)urea

C11H7Cl2N3O3S — CID 2806296

IUPAC1-(2,6-dichlorophenyl)-3-(5-nitrothiophen-3-yl)urea
SMILESO=C(Nc1csc([N+](=O)[O-])c1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C11H7Cl2N3O3S/c12-7-2-1-3-8(13)10(7)15-11(17)14-6-4-9(16(18)19)20-5-6/h1-5H,(H2,14,15,17)
InChIKeyAATXXTHMITUAOJ-UHFFFAOYSA-N
MW332.17 g/mol
LogP4.61
Rot. Bonds3

About 1-(2,6-dichlorophenyl)-3-(5-nitrothiophen-3-yl)urea

1-(2,6-dichlorophenyl)-3-(5-nitrothiophen-3-yl)urea (PubChem CID 2806296) has the molecular formula C11H7Cl2N3O3S and a molecular weight of 332.17 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-3-(5-nitrothiophen-3-yl)urea.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-3-(5-nitrothiophen-3-yl)urea
PubChem CID2806296
Molecular FormulaC11H7Cl2N3O3S
Molecular Weight332.17 g/mol
Exact Mass330.96
IUPAC Name1-(2,6-dichlorophenyl)-3-(5-nitrothiophen-3-yl)urea
SMILESO=C(Nc1csc([N+](=O)[O-])c1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C11H7Cl2N3O3S/c12-7-2-1-3-8(13)10(7)15-11(17)14-6-4-9(16(18)19)20-5-6/h1-5H,(H2,14,15,17)
InChIKeyAATXXTHMITUAOJ-UHFFFAOYSA-N
XLogP4.61
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 54.61
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-(2,6-dichlorophenyl)-3-(5-nitrothiophen-3-yl)urea?
The IUPAC name of 1-(2,6-dichlorophenyl)-3-(5-nitrothiophen-3-yl)urea (CID 2806296) is 1-(2,6-dichlorophenyl)-3-(5-nitrothiophen-3-yl)urea.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-3-(5-nitrothiophen-3-yl)urea?
The canonical SMILES for 1-(2,6-dichlorophenyl)-3-(5-nitrothiophen-3-yl)urea is O=C(Nc1csc([N+](=O)[O-])c1)Nc1c(Cl)cccc1Cl.
What is the InChIKey of 1-(2,6-dichlorophenyl)-3-(5-nitrothiophen-3-yl)urea?
The InChIKey is AATXXTHMITUAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2N3O3S/c12-7-2-1-3-8(13)10(7)15-11(17)14-6-4-9(16(18)19)20-5-6/h1-5H,(H2,14,15,17).
What are the key properties of 1-(2,6-dichlorophenyl)-3-(5-nitrothiophen-3-yl)urea?
1-(2,6-dichlorophenyl)-3-(5-nitrothiophen-3-yl)urea has a molecular weight of 332.17 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-3-(5-nitrothiophen-3-yl)urea is sourced from PubChem (CID 2806296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).