1-(4-nitrophenyl)-3-(4-propan-2-ylsulfonylthiophen-2-yl)urea

C14H15N3O5S2 — CID 2820051

IUPAC1-(4-nitrophenyl)-3-(4-propan-2-ylsulfonylthiophen-2-yl)urea
SMILESCC(C)S(=O)(=O)c1csc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H15N3O5S2/c1-9(2)24(21,22)12-7-13(23-8-12)16-14(18)15-10-3-5-11(6-4-10)17(19)20/h3-9H,1-2H3,(H2,15,16,18)
InChIKeyHFAOAYYCLBRPME-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.48
Rot. Bonds5

About 1-(4-nitrophenyl)-3-(4-propan-2-ylsulfonylthiophen-2-yl)urea

1-(4-nitrophenyl)-3-(4-propan-2-ylsulfonylthiophen-2-yl)urea (PubChem CID 2820051) has the molecular formula C14H15N3O5S2 and a molecular weight of 369.42 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-(4-propan-2-ylsulfonylthiophen-2-yl)urea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-(4-propan-2-ylsulfonylthiophen-2-yl)urea
PubChem CID2820051
Molecular FormulaC14H15N3O5S2
Molecular Weight369.42 g/mol
Exact Mass369.05
IUPAC Name1-(4-nitrophenyl)-3-(4-propan-2-ylsulfonylthiophen-2-yl)urea
SMILESCC(C)S(=O)(=O)c1csc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H15N3O5S2/c1-9(2)24(21,22)12-7-13(23-8-12)16-14(18)15-10-3-5-11(6-4-10)17(19)20/h3-9H,1-2H3,(H2,15,16,18)
InChIKeyHFAOAYYCLBRPME-UHFFFAOYSA-N
XLogP3.48
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.48
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-(4-nitrophenyl)-3-(4-propan-2-ylsulfonylthiophen-2-yl)urea?
The IUPAC name of 1-(4-nitrophenyl)-3-(4-propan-2-ylsulfonylthiophen-2-yl)urea (CID 2820051) is 1-(4-nitrophenyl)-3-(4-propan-2-ylsulfonylthiophen-2-yl)urea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-(4-propan-2-ylsulfonylthiophen-2-yl)urea?
The canonical SMILES for 1-(4-nitrophenyl)-3-(4-propan-2-ylsulfonylthiophen-2-yl)urea is CC(C)S(=O)(=O)c1csc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 1-(4-nitrophenyl)-3-(4-propan-2-ylsulfonylthiophen-2-yl)urea?
The InChIKey is HFAOAYYCLBRPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5S2/c1-9(2)24(21,22)12-7-13(23-8-12)16-14(18)15-10-3-5-11(6-4-10)17(19)20/h3-9H,1-2H3,(H2,15,16,18).
What are the key properties of 1-(4-nitrophenyl)-3-(4-propan-2-ylsulfonylthiophen-2-yl)urea?
1-(4-nitrophenyl)-3-(4-propan-2-ylsulfonylthiophen-2-yl)urea has a molecular weight of 369.42 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-(4-propan-2-ylsulfonylthiophen-2-yl)urea is sourced from PubChem (CID 2820051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).