1-(N-phenylanilino)-3-(4-propan-2-ylphenyl)thiourea

C22H23N3S — CID 2477692

IUPAC1-(N-phenylanilino)-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)NN(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23N3S/c1-17(2)18-13-15-19(16-14-18)23-22(26)24-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-17H,1-2H3,(H2,23,24,26)
InChIKeyIZBYLHOYWUWZES-UHFFFAOYSA-N
MW361.51 g/mol
LogP5.85
Rot. Bonds5

About 1-(N-phenylanilino)-3-(4-propan-2-ylphenyl)thiourea

1-(N-phenylanilino)-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 2477692) has the molecular formula C22H23N3S and a molecular weight of 361.51 g/mol. Its IUPAC name is 1-(N-phenylanilino)-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-(N-phenylanilino)-3-(4-propan-2-ylphenyl)thiourea
PubChem CID2477692
Molecular FormulaC22H23N3S
Molecular Weight361.51 g/mol
Exact Mass361.16
IUPAC Name1-(N-phenylanilino)-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)NN(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23N3S/c1-17(2)18-13-15-19(16-14-18)23-22(26)24-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-17H,1-2H3,(H2,23,24,26)
InChIKeyIZBYLHOYWUWZES-UHFFFAOYSA-N
XLogP5.85
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.51
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(N-phenylanilino)-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-(N-phenylanilino)-3-(4-propan-2-ylphenyl)thiourea (CID 2477692) is 1-(N-phenylanilino)-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-(N-phenylanilino)-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-(N-phenylanilino)-3-(4-propan-2-ylphenyl)thiourea is CC(C)c1ccc(NC(=S)NN(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(N-phenylanilino)-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is IZBYLHOYWUWZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3S/c1-17(2)18-13-15-19(16-14-18)23-22(26)24-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-17H,1-2H3,(H2,23,24,26).
What are the key properties of 1-(N-phenylanilino)-3-(4-propan-2-ylphenyl)thiourea?
1-(N-phenylanilino)-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 361.51 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-phenylanilino)-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 2477692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).