1-(4-nitrophenyl)-3-phenylthiourea

C13H11N3O2S — CID 2760214

IUPAC1-(4-nitrophenyl)-3-phenylthiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C13H11N3O2S/c17-16(18)12-8-6-11(7-9-12)15-13(19)14-10-4-2-1-3-5-10/h1-9H,(H2,14,15,19)
InChIKeyNNWRRGBHDKYELI-UHFFFAOYSA-N
MW273.32 g/mol
LogP3.40
Rot. Bonds3

About 1-(4-nitrophenyl)-3-phenylthiourea

1-(4-nitrophenyl)-3-phenylthiourea (PubChem CID 2760214) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-phenylthiourea
PubChem CID2760214
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name1-(4-nitrophenyl)-3-phenylthiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C13H11N3O2S/c17-16(18)12-8-6-11(7-9-12)15-13(19)14-10-4-2-1-3-5-10/h1-9H,(H2,14,15,19)
InChIKeyNNWRRGBHDKYELI-UHFFFAOYSA-N
XLogP3.40
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-phenylthiourea?
The IUPAC name of 1-(4-nitrophenyl)-3-phenylthiourea (CID 2760214) is 1-(4-nitrophenyl)-3-phenylthiourea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-phenylthiourea?
The canonical SMILES for 1-(4-nitrophenyl)-3-phenylthiourea is O=[N+]([O-])c1ccc(NC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-3-phenylthiourea?
The InChIKey is NNWRRGBHDKYELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c17-16(18)12-8-6-11(7-9-12)15-13(19)14-10-4-2-1-3-5-10/h1-9H,(H2,14,15,19).
What are the key properties of 1-(4-nitrophenyl)-3-phenylthiourea?
1-(4-nitrophenyl)-3-phenylthiourea has a molecular weight of 273.32 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-phenylthiourea is sourced from PubChem (CID 2760214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).