N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]benzamide

C25H21N3O4S — CID 11583439

IUPACN-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]benzamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)NC(=O)c4ccccc4)cc3)c2cc1OC
InChIInChI=1S/C25H21N3O4S/c1-30-22-14-19-20(15-23(22)31-2)26-13-12-21(19)32-18-10-8-17(9-11-18)27-25(33)28-24(29)16-6-4-3-5-7-16/h3-15H,1-2H3,(H2,27,28,29,33)
InChIKeyATWXIAXXSMESBD-UHFFFAOYSA-N
MW459.53 g/mol
LogP5.17
Rot. Bonds6

About N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]benzamide

N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]benzamide (PubChem CID 11583439) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]benzamide
PubChem CID11583439
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC NameN-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]benzamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)NC(=O)c4ccccc4)cc3)c2cc1OC
InChIInChI=1S/C25H21N3O4S/c1-30-22-14-19-20(15-23(22)31-2)26-13-12-21(19)32-18-10-8-17(9-11-18)27-25(33)28-24(29)16-6-4-3-5-7-16/h3-15H,1-2H3,(H2,27,28,29,33)
InChIKeyATWXIAXXSMESBD-UHFFFAOYSA-N
XLogP5.17
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.53
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]benzamide?
The IUPAC name of N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]benzamide (CID 11583439) is N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]benzamide?
The canonical SMILES for N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]benzamide is COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)c4ccccc4)cc3)c2cc1OC.
What is the InChIKey of N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]benzamide?
The InChIKey is ATWXIAXXSMESBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-30-22-14-19-20(15-23(22)31-2)26-13-12-21(19)32-18-10-8-17(9-11-18)27-25(33)28-24(29)16-6-4-3-5-7-16/h3-15H,1-2H3,(H2,27,28,29,33).
What are the key properties of N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]benzamide?
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]benzamide has a molecular weight of 459.53 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]benzamide is sourced from PubChem (CID 11583439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).