1-(4-nitrophenyl)-3-(2-sulfanylphenyl)urea

C13H11N3O3S — CID 108886342

IUPAC1-(4-nitrophenyl)-3-(2-sulfanylphenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccccc1S
InChIInChI=1S/C13H11N3O3S/c17-13(15-11-3-1-2-4-12(11)20)14-9-5-7-10(8-6-9)16(18)19/h1-8,20H,(H2,14,15,17)
InChIKeyYOBIJHCDEFHLDY-UHFFFAOYSA-N
MW289.32 g/mol
LogP3.53
Rot. Bonds3

About 1-(4-nitrophenyl)-3-(2-sulfanylphenyl)urea

1-(4-nitrophenyl)-3-(2-sulfanylphenyl)urea (PubChem CID 108886342) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-(2-sulfanylphenyl)urea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-(2-sulfanylphenyl)urea
PubChem CID108886342
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name1-(4-nitrophenyl)-3-(2-sulfanylphenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccccc1S
InChIInChI=1S/C13H11N3O3S/c17-13(15-11-3-1-2-4-12(11)20)14-9-5-7-10(8-6-9)16(18)19/h1-8,20H,(H2,14,15,17)
InChIKeyYOBIJHCDEFHLDY-UHFFFAOYSA-N
XLogP3.53
TPSA84.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 53.53
H-Bond Donors ≤ 53
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-naphthalen-1-yl-3-(4-nitrophenyl)urea
CID 5086557
1-(2-methoxy-4-nitrophenyl)-3-(2-sulfanylphenyl)urea
CID 108886341
1-(3-hydroxy-2-methylphenyl)-3-(4-nitrophenyl)urea
CID 64793841
1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea
CID 3126804
1-(4-acetylphenyl)-3-(2-sulfanylphenyl)urea
CID 108886350
1-(4-propan-2-ylphenyl)-3-(2-sulfanylphenyl)urea
CID 108886268
1-(4-methoxyphenyl)-3-(2-sulfanylphenyl)urea
CID 108886286
1-(4-chlorophenyl)-3-[2-[(4-nitrophenyl)sulfonylamino]phenyl]urea
CID 171352632
N,N'-bis(4-nitrophenyl)-2-phenylpropanediamide
CID 3396330
2-(4-nitrophenyl)sulfanyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide
CID 46553499
1-(4-cyanophenyl)-3-(4-nitrophenyl)urea
CID 43386590
1-(2-nitrophenyl)-3-phenylurea
CID 4109613

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-(2-sulfanylphenyl)urea?
The IUPAC name of 1-(4-nitrophenyl)-3-(2-sulfanylphenyl)urea (CID 108886342) is 1-(4-nitrophenyl)-3-(2-sulfanylphenyl)urea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-(2-sulfanylphenyl)urea?
The canonical SMILES for 1-(4-nitrophenyl)-3-(2-sulfanylphenyl)urea is O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccccc1S.
What is the InChIKey of 1-(4-nitrophenyl)-3-(2-sulfanylphenyl)urea?
The InChIKey is YOBIJHCDEFHLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c17-13(15-11-3-1-2-4-12(11)20)14-9-5-7-10(8-6-9)16(18)19/h1-8,20H,(H2,14,15,17).
What are the key properties of 1-(4-nitrophenyl)-3-(2-sulfanylphenyl)urea?
1-(4-nitrophenyl)-3-(2-sulfanylphenyl)urea has a molecular weight of 289.32 g/mol, XLogP of 3.53, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-(2-sulfanylphenyl)urea is sourced from PubChem (CID 108886342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).