4-[4-(carbamothioylamino)-3-chlorophenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide

C18H15ClN4O4S — CID 145166681

IUPAC4-[4-(carbamothioylamino)-3-chlorophenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(N)=S)c(Cl)c3)c2cc1C(=O)NO
InChIInChI=1S/C18H15ClN4O4S/c1-26-16-8-14-10(7-11(16)17(24)23-25)15(4-5-21-14)27-9-2-3-13(12(19)6-9)22-18(20)28/h2-8,25H,1H3,(H,23,24)(H3,20,22,28)
InChIKeyOFDOPWQLGWCMLC-UHFFFAOYSA-N
MW418.86 g/mol
LogP3.46
Rot. Bonds5

About 4-[4-(carbamothioylamino)-3-chlorophenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide

4-[4-(carbamothioylamino)-3-chlorophenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide (PubChem CID 145166681) has the molecular formula C18H15ClN4O4S and a molecular weight of 418.86 g/mol. Its IUPAC name is 4-[4-(carbamothioylamino)-3-chlorophenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-(carbamothioylamino)-3-chlorophenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide
PubChem CID145166681
Molecular FormulaC18H15ClN4O4S
Molecular Weight418.86 g/mol
Exact Mass418.05
IUPAC Name4-[4-(carbamothioylamino)-3-chlorophenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(N)=S)c(Cl)c3)c2cc1C(=O)NO
InChIInChI=1S/C18H15ClN4O4S/c1-26-16-8-14-10(7-11(16)17(24)23-25)15(4-5-21-14)27-9-2-3-13(12(19)6-9)22-18(20)28/h2-8,25H,1H3,(H,23,24)(H3,20,22,28)
InChIKeyOFDOPWQLGWCMLC-UHFFFAOYSA-N
XLogP3.46
TPSA118.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-chloro-4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]carbamic acid
CID 155172684
4-[4-(carbamoylamino)-3-chlorophenoxy]-7-methoxyquinoline-6-carboxylic acid;hydrochloride
CID 171394597
4-[3-chloro-4-[(2-chloro-4-hydroxyphenyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 155291119
4-[3-chloro-4-[(4-chlorophenyl)methylcarbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333848
4-[3-chloro-4-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333804
phenyl N-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]carbamate
CID 22936529
[2-chloro-4-(7-methoxy-6-methoxycarbonylquinolin-4-yl)oxyphenyl]carbamic acid
CID 68668429
4-[3-chloro-4-[(3-fluoroazetidine-1-carbothioyl)amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333789
4-[3-chloro-4-[(1,2,2,3,3-pentadeuteriocyclopropyl)carbamoylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 162640491
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N,7-dimethoxyquinoline-6-carboxamide
CID 10049743
4-[3-chloro-4-[[1-(trifluoromethyl)cyclopropyl]carbamothioylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333929
4-[3-chloro-4-[[(Z)-1-(cyclobutylamino)prop-1-enyl]amino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 145166651

Frequently Asked Questions

What is the IUPAC name of 4-[4-(carbamothioylamino)-3-chlorophenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[4-(carbamothioylamino)-3-chlorophenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide (CID 145166681) is 4-[4-(carbamothioylamino)-3-chlorophenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[4-(carbamothioylamino)-3-chlorophenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[4-(carbamothioylamino)-3-chlorophenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(NC(N)=S)c(Cl)c3)c2cc1C(=O)NO.
What is the InChIKey of 4-[4-(carbamothioylamino)-3-chlorophenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide?
The InChIKey is OFDOPWQLGWCMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O4S/c1-26-16-8-14-10(7-11(16)17(24)23-25)15(4-5-21-14)27-9-2-3-13(12(19)6-9)22-18(20)28/h2-8,25H,1H3,(H,23,24)(H3,20,22,28).
What are the key properties of 4-[4-(carbamothioylamino)-3-chlorophenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide?
4-[4-(carbamothioylamino)-3-chlorophenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide has a molecular weight of 418.86 g/mol, XLogP of 3.46, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(carbamothioylamino)-3-chlorophenoxy]-N-hydroxy-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 145166681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).