1-(4-amino-2-iodophenyl)-3-(3-quinazolin-4-ylphenyl)thiourea

C21H16IN5S — CID 89114164

IUPAC1-(4-amino-2-iodophenyl)-3-(3-quinazolin-4-ylphenyl)thiourea
SMILESNc1ccc(NC(=S)Nc2cccc(-c3ncnc4ccccc34)c2)c(I)c1
InChIInChI=1S/C21H16IN5S/c22-17-11-14(23)8-9-19(17)27-21(28)26-15-5-3-4-13(10-15)20-16-6-1-2-7-18(16)24-12-25-20/h1-12H,23H2,(H2,26,27,28)
InChIKeyVHXIUUGPVBXLJD-UHFFFAOYSA-N
MW497.37 g/mol
LogP5.29
Rot. Bonds3

About 1-(4-amino-2-iodophenyl)-3-(3-quinazolin-4-ylphenyl)thiourea

1-(4-amino-2-iodophenyl)-3-(3-quinazolin-4-ylphenyl)thiourea (PubChem CID 89114164) has the molecular formula C21H16IN5S and a molecular weight of 497.37 g/mol. Its IUPAC name is 1-(4-amino-2-iodophenyl)-3-(3-quinazolin-4-ylphenyl)thiourea.

Molecular Properties

Compound Name1-(4-amino-2-iodophenyl)-3-(3-quinazolin-4-ylphenyl)thiourea
PubChem CID89114164
Molecular FormulaC21H16IN5S
Molecular Weight497.37 g/mol
Exact Mass497.02
IUPAC Name1-(4-amino-2-iodophenyl)-3-(3-quinazolin-4-ylphenyl)thiourea
SMILESNc1ccc(NC(=S)Nc2cccc(-c3ncnc4ccccc34)c2)c(I)c1
InChIInChI=1S/C21H16IN5S/c22-17-11-14(23)8-9-19(17)27-21(28)26-15-5-3-4-13(10-15)20-16-6-1-2-7-18(16)24-12-25-20/h1-12H,23H2,(H2,26,27,28)
InChIKeyVHXIUUGPVBXLJD-UHFFFAOYSA-N
XLogP5.29
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.37
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-amino-2-iodophenyl)-3-(3-quinazolin-4-ylphenyl)thiourea?
The IUPAC name of 1-(4-amino-2-iodophenyl)-3-(3-quinazolin-4-ylphenyl)thiourea (CID 89114164) is 1-(4-amino-2-iodophenyl)-3-(3-quinazolin-4-ylphenyl)thiourea.
What is the SMILES notation for 1-(4-amino-2-iodophenyl)-3-(3-quinazolin-4-ylphenyl)thiourea?
The canonical SMILES for 1-(4-amino-2-iodophenyl)-3-(3-quinazolin-4-ylphenyl)thiourea is Nc1ccc(NC(=S)Nc2cccc(-c3ncnc4ccccc34)c2)c(I)c1.
What is the InChIKey of 1-(4-amino-2-iodophenyl)-3-(3-quinazolin-4-ylphenyl)thiourea?
The InChIKey is VHXIUUGPVBXLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16IN5S/c22-17-11-14(23)8-9-19(17)27-21(28)26-15-5-3-4-13(10-15)20-16-6-1-2-7-18(16)24-12-25-20/h1-12H,23H2,(H2,26,27,28).
What are the key properties of 1-(4-amino-2-iodophenyl)-3-(3-quinazolin-4-ylphenyl)thiourea?
1-(4-amino-2-iodophenyl)-3-(3-quinazolin-4-ylphenyl)thiourea has a molecular weight of 497.37 g/mol, XLogP of 5.29, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-iodophenyl)-3-(3-quinazolin-4-ylphenyl)thiourea is sourced from PubChem (CID 89114164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).