1-(5-nitrothiophen-2-yl)-3-phenylurea

C11H9N3O3S — CID 121219125

IUPAC1-(5-nitrothiophen-2-yl)-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C11H9N3O3S/c15-11(12-8-4-2-1-3-5-8)13-9-6-7-10(18-9)14(16)17/h1-7H,(H2,12,13,15)
InChIKeySMBVRYRZVDTNEJ-UHFFFAOYSA-N
MW263.28 g/mol
LogP3.30
Rot. Bonds3

About 1-(5-nitrothiophen-2-yl)-3-phenylurea

1-(5-nitrothiophen-2-yl)-3-phenylurea (PubChem CID 121219125) has the molecular formula C11H9N3O3S and a molecular weight of 263.28 g/mol. Its IUPAC name is 1-(5-nitrothiophen-2-yl)-3-phenylurea.

Molecular Properties

Compound Name1-(5-nitrothiophen-2-yl)-3-phenylurea
PubChem CID121219125
Molecular FormulaC11H9N3O3S
Molecular Weight263.28 g/mol
Exact Mass263.04
IUPAC Name1-(5-nitrothiophen-2-yl)-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C11H9N3O3S/c15-11(12-8-4-2-1-3-5-8)13-9-6-7-10(18-9)14(16)17/h1-7H,(H2,12,13,15)
InChIKeySMBVRYRZVDTNEJ-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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Related Compounds

1-(2-nitrophenyl)-3-phenylurea
CID 4109613
1-(2-methyl-6-nitrophenyl)-3-phenylurea
CID 3703717
1-(5-nitro-1,3-thiazol-2-yl)-3-phenylthiourea;1-(5-nitro-1,3-thiazol-2-yl)-3-phenylurea
CID 165060570
N-(2-anilinophenyl)-5-nitrothiophene-2-carboxamide
CID 112770102
1-(3-nitro-2-pyridinyl)-3-phenylurea
CID 134095340
1-[3-(3-nitrophenyl)phenyl]-3-phenylurea
CID 110446797
1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea
CID 3126804
5-(phenylcarbamoylamino)-N-piperidin-4-ylthiophene-2-carboxamide;hydrochloride
CID 119387776
5-(phenylcarbamoylamino)-N-(1-phenylethyl)thiophene-2-carboxamide
CID 78846553
N-(1-methoxypropan-2-yl)-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 78849139
N-(2-methylsulfanylphenyl)-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 78846361
1-[5-[[(2-hydroxy-2-methylpropanoyl)amino]carbamoyl]thiophen-2-yl]-3-phenylurea
CID 86806417

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitrothiophen-2-yl)-3-phenylurea?
The IUPAC name of 1-(5-nitrothiophen-2-yl)-3-phenylurea (CID 121219125) is 1-(5-nitrothiophen-2-yl)-3-phenylurea.
What is the SMILES notation for 1-(5-nitrothiophen-2-yl)-3-phenylurea?
The canonical SMILES for 1-(5-nitrothiophen-2-yl)-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc([N+](=O)[O-])s1.
What is the InChIKey of 1-(5-nitrothiophen-2-yl)-3-phenylurea?
The InChIKey is SMBVRYRZVDTNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3S/c15-11(12-8-4-2-1-3-5-8)13-9-6-7-10(18-9)14(16)17/h1-7H,(H2,12,13,15).
What are the key properties of 1-(5-nitrothiophen-2-yl)-3-phenylurea?
1-(5-nitrothiophen-2-yl)-3-phenylurea 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-(5-nitrothiophen-2-yl)-3-phenylurea is sourced from PubChem (CID 121219125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).