1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(3-morpholin-4-ylpropyl)thiourea

C22H24ClFN6OS — CID 127050556

IUPAC1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(3-morpholin-4-ylpropyl)thiourea
SMILESFc1ccc(Nc2ncnc3ccc(NC(=S)NCCCN4CCOCC4)cc23)cc1Cl
InChIInChI=1S/C22H24ClFN6OS/c23-18-13-16(2-4-19(18)24)28-21-17-12-15(3-5-20(17)26-14-27-21)29-22(32)25-6-1-7-30-8-10-31-11-9-30/h2-5,12-14H,1,6-11H2,(H2,25,29,32)(H,26,27,28)
InChIKeyNGEDWBUXLPGYBW-UHFFFAOYSA-N
MW474.99 g/mol
LogP4.17
Rot. Bonds7

About 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(3-morpholin-4-ylpropyl)thiourea

1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 127050556) has the molecular formula C22H24ClFN6OS and a molecular weight of 474.99 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(3-morpholin-4-ylpropyl)thiourea
PubChem CID127050556
Molecular FormulaC22H24ClFN6OS
Molecular Weight474.99 g/mol
Exact Mass474.14
IUPAC Name1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(3-morpholin-4-ylpropyl)thiourea
SMILESFc1ccc(Nc2ncnc3ccc(NC(=S)NCCCN4CCOCC4)cc23)cc1Cl
InChIInChI=1S/C22H24ClFN6OS/c23-18-13-16(2-4-19(18)24)28-21-17-12-15(3-5-20(17)26-14-27-21)29-22(32)25-6-1-7-30-8-10-31-11-9-30/h2-5,12-14H,1,6-11H2,(H2,25,29,32)(H,26,27,28)
InChIKeyNGEDWBUXLPGYBW-UHFFFAOYSA-N
XLogP4.17
TPSA74.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(3-morpholin-4-ylpropyl)thiourea (CID 127050556) is 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(3-morpholin-4-ylpropyl)thiourea is Fc1ccc(Nc2ncnc3ccc(NC(=S)NCCCN4CCOCC4)cc23)cc1Cl.
What is the InChIKey of 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is NGEDWBUXLPGYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN6OS/c23-18-13-16(2-4-19(18)24)28-21-17-12-15(3-5-20(17)26-14-27-21)29-22(32)25-6-1-7-30-8-10-31-11-9-30/h2-5,12-14H,1,6-11H2,(H2,25,29,32)(H,26,27,28).
What are the key properties of 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(3-morpholin-4-ylpropyl)thiourea?
1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 474.99 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 127050556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).