1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-phenylthiourea

C15H15N3O3S — CID 2831245

IUPAC1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-phenylthiourea
SMILESO=[N+]([O-])c1ccc(C(O)CNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C15H15N3O3S/c19-14(11-6-8-13(9-7-11)18(20)21)10-16-15(22)17-12-4-2-1-3-5-12/h1-9,14,19H,10H2,(H2,16,17,22)
InChIKeyJESXXJDWYDIVFK-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.61
Rot. Bonds5

About 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-phenylthiourea

1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-phenylthiourea (PubChem CID 2831245) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-phenylthiourea
PubChem CID2831245
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-phenylthiourea
SMILESO=[N+]([O-])c1ccc(C(O)CNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C15H15N3O3S/c19-14(11-6-8-13(9-7-11)18(20)21)10-16-15(22)17-12-4-2-1-3-5-12/h1-9,14,19H,10H2,(H2,16,17,22)
InChIKeyJESXXJDWYDIVFK-UHFFFAOYSA-N
XLogP2.61
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.61
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

CID 6317
CID 6317
CID 4254738
CID 4254738
CID 4658465
CID 4658465
CID 2918685
CID 2918685
CID 2735476
CID 2735476
CID 44389954
CID 44389954
CID 25220
CID 25220
CID 2817717
CID 2817717
CID 2817718
CID 2817718
CID 3326169
CID 3326169
CID 3293813
CID 3293813
CID 2817719
CID 2817719

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-phenylthiourea?
The IUPAC name of 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-phenylthiourea (CID 2831245) is 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-phenylthiourea.
What is the SMILES notation for 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-phenylthiourea?
The canonical SMILES for 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-phenylthiourea is O=[N+]([O-])c1ccc(C(O)CNC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-phenylthiourea?
The InChIKey is JESXXJDWYDIVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c19-14(11-6-8-13(9-7-11)18(20)21)10-16-15(22)17-12-4-2-1-3-5-12/h1-9,14,19H,10H2,(H2,16,17,22).
What are the key properties of 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-phenylthiourea?
1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-phenylthiourea has a molecular weight of 317.37 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-phenylthiourea is sourced from PubChem (CID 2831245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).