1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-nitrophenyl)urea

C11H11N3O5S — CID 3767505

IUPAC1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C11H11N3O5S/c15-11(13-9-5-6-20(18,19)7-9)12-8-1-3-10(4-2-8)14(16)17/h1-6,9H,7H2,(H2,12,13,15)
InChIKeyYMECGDOFSVOGIU-UHFFFAOYSA-N
MW297.29 g/mol
LogP1.03
Rot. Bonds3

About 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-nitrophenyl)urea

1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-nitrophenyl)urea (PubChem CID 3767505) has the molecular formula C11H11N3O5S and a molecular weight of 297.29 g/mol. Its IUPAC name is 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-nitrophenyl)urea
PubChem CID3767505
Molecular FormulaC11H11N3O5S
Molecular Weight297.29 g/mol
Exact Mass297.04
IUPAC Name1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C11H11N3O5S/c15-11(13-9-5-6-20(18,19)7-9)12-8-1-3-10(4-2-8)14(16)17/h1-6,9H,7H2,(H2,12,13,15)
InChIKeyYMECGDOFSVOGIU-UHFFFAOYSA-N
XLogP1.03
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 51.03
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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Related Compounds

N-(4-nitrophenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 60660426
cyclopentyl 4-[[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]carbamoylamino]benzoate
CID 97444335
1-(3-aminophenyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea
CID 102566887
1-(4-nitrophenyl)-3-(oxetan-3-yl)urea
CID 113415274
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-hydroxyphenyl)thiourea
CID 43827942
1-(4-nitrophenyl)-3-(4-oxocyclohexyl)urea
CID 43652930
1-(4-nitrophenyl)-3-[(3S)-pyrrolidin-3-yl]urea
CID 79685398
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(2-nitrophenyl)acetamide
CID 42589486
1-(3-methylcyclopentyl)-3-(4-nitrophenyl)urea
CID 114552539
1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea
CID 3126804
1-(4-cyanophenyl)-3-(4-nitrophenyl)urea
CID 43386590
1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 125174611

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-nitrophenyl)urea?
The IUPAC name of 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-nitrophenyl)urea (CID 3767505) is 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-nitrophenyl)urea is O=C(Nc1ccc([N+](=O)[O-])cc1)NC1C=CS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-nitrophenyl)urea?
The InChIKey is YMECGDOFSVOGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O5S/c15-11(13-9-5-6-20(18,19)7-9)12-8-1-3-10(4-2-8)14(16)17/h1-6,9H,7H2,(H2,12,13,15).
What are the key properties of 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-nitrophenyl)urea?
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-nitrophenyl)urea has a molecular weight of 297.29 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-nitrophenyl)urea is sourced from PubChem (CID 3767505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).