1-(4-tert-butylphenyl)-3-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]thiourea

C32H31N3O3S — CID 59813737

IUPAC1-(4-tert-butylphenyl)-3-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]thiourea
SMILESCOc1cc2nccc(Oc3ccc4c(NC(=S)Nc5ccc(C(C)(C)C)cc5)cccc4c3)c2cc1OC
InChIInChI=1S/C32H31N3O3S/c1-32(2,3)21-9-11-22(12-10-21)34-31(39)35-26-8-6-7-20-17-23(13-14-24(20)26)38-28-15-16-33-27-19-30(37-5)29(36-4)18-25(27)28/h6-19H,1-5H3,(H2,34,35,39)
InChIKeyVUOBQKDYQJFRKN-UHFFFAOYSA-N
MW537.69 g/mol
LogP8.30
Rot. Bonds6

About 1-(4-tert-butylphenyl)-3-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]thiourea

1-(4-tert-butylphenyl)-3-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]thiourea (PubChem CID 59813737) has the molecular formula C32H31N3O3S and a molecular weight of 537.69 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]thiourea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]thiourea
PubChem CID59813737
Molecular FormulaC32H31N3O3S
Molecular Weight537.69 g/mol
Exact Mass537.21
IUPAC Name1-(4-tert-butylphenyl)-3-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]thiourea
SMILESCOc1cc2nccc(Oc3ccc4c(NC(=S)Nc5ccc(C(C)(C)C)cc5)cccc4c3)c2cc1OC
InChIInChI=1S/C32H31N3O3S/c1-32(2,3)21-9-11-22(12-10-21)34-31(39)35-26-8-6-7-20-17-23(13-14-24(20)26)38-28-15-16-33-27-19-30(37-5)29(36-4)18-25(27)28/h6-19H,1-5H3,(H2,34,35,39)
InChIKeyVUOBQKDYQJFRKN-UHFFFAOYSA-N
XLogP8.30
TPSA64.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.69
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]-3-(4-propan-2-ylphenyl)urea
CID 59813824
4-bromo-N-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]benzamide
CID 59813443
N-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]-2-phenylacetamide
CID 59813522
N-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]-3,4-dimethylbenzamide
CID 59813296
1-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]-3-(2-fluorophenyl)urea
CID 59813803
N-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]-3-methylbenzamide
CID 59813260
N-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]pyridine-3-carboxamide
CID 59813488
4-chloro-N-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]-3-(trifluoromethyl)benzamide
CID 59813855
6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalene-1-carboxamide
CID 11474276
N-(4-chlorophenyl)sulfanyl-6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-amine
CID 143083683
6-(6,7-dimethoxyquinolin-4-yl)oxy-N-propan-2-ylnaphthalene-1-carboxamide
CID 24822600
[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamic acid
CID 22936459

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]thiourea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]thiourea (CID 59813737) is 1-(4-tert-butylphenyl)-3-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]thiourea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]thiourea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]thiourea is COc1cc2nccc(Oc3ccc4c(NC(=S)Nc5ccc(C(C)(C)C)cc5)cccc4c3)c2cc1OC.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]thiourea?
The InChIKey is VUOBQKDYQJFRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O3S/c1-32(2,3)21-9-11-22(12-10-21)34-31(39)35-26-8-6-7-20-17-23(13-14-24(20)26)38-28-15-16-33-27-19-30(37-5)29(36-4)18-25(27)28/h6-19H,1-5H3,(H2,34,35,39).
What are the key properties of 1-(4-tert-butylphenyl)-3-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]thiourea?
1-(4-tert-butylphenyl)-3-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]thiourea has a molecular weight of 537.69 g/mol, XLogP of 8.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]thiourea is sourced from PubChem (CID 59813737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).