1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-nitrothiophen-3-yl)urea

C12H9ClFN3O3S — CID 2739214

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-nitrothiophen-3-yl)urea
SMILESO=C(NCc1ccc(F)c(Cl)c1)Nc1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H9ClFN3O3S/c13-9-3-7(1-2-10(9)14)5-15-12(18)16-8-4-11(17(19)20)21-6-8/h1-4,6H,5H2,(H2,15,16,18)
InChIKeyGLMCWFXSRGSSOS-UHFFFAOYSA-N
MW329.74 g/mol
LogP3.77
Rot. Bonds4

About 1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-nitrothiophen-3-yl)urea

1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-nitrothiophen-3-yl)urea (PubChem CID 2739214) has the molecular formula C12H9ClFN3O3S and a molecular weight of 329.74 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-nitrothiophen-3-yl)urea.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-nitrothiophen-3-yl)urea
PubChem CID2739214
Molecular FormulaC12H9ClFN3O3S
Molecular Weight329.74 g/mol
Exact Mass329.00
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-nitrothiophen-3-yl)urea
SMILESO=C(NCc1ccc(F)c(Cl)c1)Nc1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H9ClFN3O3S/c13-9-3-7(1-2-10(9)14)5-15-12(18)16-8-4-11(17(19)20)21-6-8/h1-4,6H,5H2,(H2,15,16,18)
InChIKeyGLMCWFXSRGSSOS-UHFFFAOYSA-N
XLogP3.77
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 53.77
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-chloro-4-fluorophenyl)methyl]-3-(5-nitrothiophen-3-yl)urea?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-nitrothiophen-3-yl)urea (CID 2739214) is 1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-nitrothiophen-3-yl)urea.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-nitrothiophen-3-yl)urea?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-nitrothiophen-3-yl)urea is O=C(NCc1ccc(F)c(Cl)c1)Nc1csc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-nitrothiophen-3-yl)urea?
The InChIKey is GLMCWFXSRGSSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3O3S/c13-9-3-7(1-2-10(9)14)5-15-12(18)16-8-4-11(17(19)20)21-6-8/h1-4,6H,5H2,(H2,15,16,18).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-nitrothiophen-3-yl)urea?
1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-nitrothiophen-3-yl)urea has a molecular weight of 329.74 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-nitrothiophen-3-yl)urea is sourced from PubChem (CID 2739214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).