N-[[4-(6-hydroxy-7-methoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-1-methylcyclohexane-1-carboxamide

C24H26N4O4S — CID 142073455

IUPACN-[[4-(6-hydroxy-7-methoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-1-methylcyclohexane-1-carboxamide
SMILESCOc1cc2ncnc(Oc3ccc(NC(=S)NC(=O)C4(C)CCCCC4)cc3)c2cc1O
InChIInChI=1S/C24H26N4O4S/c1-24(10-4-3-5-11-24)22(30)28-23(33)27-15-6-8-16(9-7-15)32-21-17-12-19(29)20(31-2)13-18(17)25-14-26-21/h6-9,12-14,29H,3-5,10-11H2,1-2H3,(H2,27,28,30,33)
InChIKeySLQYJQOUTHIQFN-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.92
Rot. Bonds5

About N-[[4-(6-hydroxy-7-methoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-1-methylcyclohexane-1-carboxamide

N-[[4-(6-hydroxy-7-methoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-1-methylcyclohexane-1-carboxamide (PubChem CID 142073455) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is N-[[4-(6-hydroxy-7-methoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-1-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(6-hydroxy-7-methoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-1-methylcyclohexane-1-carboxamide
PubChem CID142073455
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC NameN-[[4-(6-hydroxy-7-methoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-1-methylcyclohexane-1-carboxamide
SMILESCOc1cc2ncnc(Oc3ccc(NC(=S)NC(=O)C4(C)CCCCC4)cc3)c2cc1O
InChIInChI=1S/C24H26N4O4S/c1-24(10-4-3-5-11-24)22(30)28-23(33)27-15-6-8-16(9-7-15)32-21-17-12-19(29)20(31-2)13-18(17)25-14-26-21/h6-9,12-14,29H,3-5,10-11H2,1-2H3,(H2,27,28,30,33)
InChIKeySLQYJQOUTHIQFN-UHFFFAOYSA-N
XLogP4.92
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-2-iodobenzamide
CID 58738973
1-N-[4-(6-carbamoyl-7-methoxyquinazolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 155755700
2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-N-(4-methoxyphenyl)-2-oxoacetamide
CID 155671308
ethyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate
CID 54582388
1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2-methoxyphenyl)urea
CID 22667241
1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 172817866
1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 22637143
(2-methoxy-1-methylcyclohex-3-en-1-yl)methyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate
CID 142073349
2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]acetyl chloride
CID 86238128
1-(3-chloro-4-fluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
CID 54586238
1-N'-(4-fluoro-3-methylphenyl)-1-N-[4-(6-hydroxy-7-methoxyquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 138463596
1-N-[4-(6,7-dimethoxypyrido[3,2-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 139367604

Frequently Asked Questions

What is the IUPAC name of N-[[4-(6-hydroxy-7-methoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-1-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[[4-(6-hydroxy-7-methoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-1-methylcyclohexane-1-carboxamide (CID 142073455) is N-[[4-(6-hydroxy-7-methoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-1-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[[4-(6-hydroxy-7-methoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-1-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[[4-(6-hydroxy-7-methoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-1-methylcyclohexane-1-carboxamide is COc1cc2ncnc(Oc3ccc(NC(=S)NC(=O)C4(C)CCCCC4)cc3)c2cc1O.
What is the InChIKey of N-[[4-(6-hydroxy-7-methoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-1-methylcyclohexane-1-carboxamide?
The InChIKey is SLQYJQOUTHIQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-24(10-4-3-5-11-24)22(30)28-23(33)27-15-6-8-16(9-7-15)32-21-17-12-19(29)20(31-2)13-18(17)25-14-26-21/h6-9,12-14,29H,3-5,10-11H2,1-2H3,(H2,27,28,30,33).
What are the key properties of N-[[4-(6-hydroxy-7-methoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-1-methylcyclohexane-1-carboxamide?
N-[[4-(6-hydroxy-7-methoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-1-methylcyclohexane-1-carboxamide has a molecular weight of 466.56 g/mol, XLogP of 4.92, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(6-hydroxy-7-methoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-1-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 142073455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).