1-[2-(4-formylanilino)phenyl]-3-phenylthiourea

C20H17N3OS — CID 123487727

IUPAC1-[2-(4-formylanilino)phenyl]-3-phenylthiourea
SMILESO=Cc1ccc(Nc2ccccc2NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C20H17N3OS/c24-14-15-10-12-17(13-11-15)21-18-8-4-5-9-19(18)23-20(25)22-16-6-2-1-3-7-16/h1-14,21H,(H2,22,23,25)
InChIKeyVIFJRLCHBPTDQI-UHFFFAOYSA-N
MW347.44 g/mol
LogP5.05
Rot. Bonds5

About 1-[2-(4-formylanilino)phenyl]-3-phenylthiourea

1-[2-(4-formylanilino)phenyl]-3-phenylthiourea (PubChem CID 123487727) has the molecular formula C20H17N3OS and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-[2-(4-formylanilino)phenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-(4-formylanilino)phenyl]-3-phenylthiourea
PubChem CID123487727
Molecular FormulaC20H17N3OS
Molecular Weight347.44 g/mol
Exact Mass347.11
IUPAC Name1-[2-(4-formylanilino)phenyl]-3-phenylthiourea
SMILESO=Cc1ccc(Nc2ccccc2NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C20H17N3OS/c24-14-15-10-12-17(13-11-15)21-18-8-4-5-9-19(18)23-20(25)22-16-6-2-1-3-7-16/h1-14,21H,(H2,22,23,25)
InChIKeyVIFJRLCHBPTDQI-UHFFFAOYSA-N
XLogP5.05
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.44
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-formylanilino)phenyl]-3-phenylthiourea?
The IUPAC name of 1-[2-(4-formylanilino)phenyl]-3-phenylthiourea (CID 123487727) is 1-[2-(4-formylanilino)phenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[2-(4-formylanilino)phenyl]-3-phenylthiourea?
The canonical SMILES for 1-[2-(4-formylanilino)phenyl]-3-phenylthiourea is O=Cc1ccc(Nc2ccccc2NC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-[2-(4-formylanilino)phenyl]-3-phenylthiourea?
The InChIKey is VIFJRLCHBPTDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS/c24-14-15-10-12-17(13-11-15)21-18-8-4-5-9-19(18)23-20(25)22-16-6-2-1-3-7-16/h1-14,21H,(H2,22,23,25).
What are the key properties of 1-[2-(4-formylanilino)phenyl]-3-phenylthiourea?
1-[2-(4-formylanilino)phenyl]-3-phenylthiourea has a molecular weight of 347.44 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-formylanilino)phenyl]-3-phenylthiourea is sourced from PubChem (CID 123487727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).