N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-5-methylhexanamide

C25H28FN3O4S — CID 22935511

IUPACN-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-5-methylhexanamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)NC(=O)CCCC(C)C)cc3F)c2cc1OC
InChIInChI=1S/C25H28FN3O4S/c1-15(2)6-5-7-24(30)29-25(34)28-16-8-9-21(18(26)12-16)33-20-10-11-27-19-14-23(32-4)22(31-3)13-17(19)20/h8-15H,5-7H2,1-4H3,(H2,28,29,30,34)
InChIKeyOLEMMGFNTLZDTJ-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.82
Rot. Bonds9

About N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-5-methylhexanamide

N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-5-methylhexanamide (PubChem CID 22935511) has the molecular formula C25H28FN3O4S and a molecular weight of 485.58 g/mol. Its IUPAC name is N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-5-methylhexanamide.

Molecular Properties

Compound NameN-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-5-methylhexanamide
PubChem CID22935511
Molecular FormulaC25H28FN3O4S
Molecular Weight485.58 g/mol
Exact Mass485.18
IUPAC NameN-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-5-methylhexanamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=S)NC(=O)CCCC(C)C)cc3F)c2cc1OC
InChIInChI=1S/C25H28FN3O4S/c1-15(2)6-5-7-24(30)29-25(34)28-16-8-9-21(18(26)12-16)33-20-10-11-27-19-14-23(32-4)22(31-3)13-17(19)20/h8-15H,5-7H2,1-4H3,(H2,28,29,30,34)
InChIKeyOLEMMGFNTLZDTJ-UHFFFAOYSA-N
XLogP5.82
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-5-methylhexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,6-difluorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]acetamide
CID 59791956
2-[[4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carbonyl]amino]propanoic acid
CID 86650714
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(1-propan-2-ylpyrazol-4-yl)urea
CID 56603407
4-(6,7-dimethoxyquinolin-4-yl)oxy-N-ethyl-3-fluoroaniline
CID 67457884
N-[[3-fluoro-4-[7-(2-hydroxy-3-piperidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide
CID 59791962
N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
CID 59791935
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-2-ethylbenzamide
CID 59864354
N-[[3-fluoro-4-[7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(3-hydroxyphenyl)acetamide
CID 59864352
N-[4-(7-butoxy-6-methoxyquinolin-4-yl)oxy-3-fluorophenyl]formamide
CID 155184797
2-cyclohexylsulfanyl-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]acetamide
CID 22935551
N-[3-(dimethylamino)-3-oxopropyl]-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 87203954
1-N'-[3-fluoro-4-(6-methoxy-7-propan-2-yloxyquinolin-4-yl)oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 167060433

Frequently Asked Questions

What is the IUPAC name of N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-5-methylhexanamide?
The IUPAC name of N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-5-methylhexanamide (CID 22935511) is N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-5-methylhexanamide.
What is the SMILES notation for N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-5-methylhexanamide?
The canonical SMILES for N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-5-methylhexanamide is COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)CCCC(C)C)cc3F)c2cc1OC.
What is the InChIKey of N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-5-methylhexanamide?
The InChIKey is OLEMMGFNTLZDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4S/c1-15(2)6-5-7-24(30)29-25(34)28-16-8-9-21(18(26)12-16)33-20-10-11-27-19-14-23(32-4)22(31-3)13-17(19)20/h8-15H,5-7H2,1-4H3,(H2,28,29,30,34).
What are the key properties of N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-5-methylhexanamide?
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-5-methylhexanamide has a molecular weight of 485.58 g/mol, XLogP of 5.82, 9 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)oxy-3-fluorophenyl]carbamothioyl]-5-methylhexanamide is sourced from PubChem (CID 22935511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).