1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]thiourea

C24H19F3N4O4S — CID 172817866

IUPAC1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]thiourea
SMILESCOc1cc2ncnc(Oc3cccc(NC(=S)Nc4ccc(OC(F)(F)F)cc4)c3)c2cc1OC
InChIInChI=1S/C24H19F3N4O4S/c1-32-20-11-18-19(12-21(20)33-2)28-13-29-22(18)34-17-5-3-4-15(10-17)31-23(36)30-14-6-8-16(9-7-14)35-24(25,26)27/h3-13H,1-2H3,(H2,30,31,36)
InChIKeyTUWHEESUBBJPSF-UHFFFAOYSA-N
MW516.50 g/mol
LogP6.15
Rot. Bonds7

About 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]thiourea

1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]thiourea (PubChem CID 172817866) has the molecular formula C24H19F3N4O4S and a molecular weight of 516.50 g/mol. Its IUPAC name is 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]thiourea
PubChem CID172817866
Molecular FormulaC24H19F3N4O4S
Molecular Weight516.50 g/mol
Exact Mass516.11
IUPAC Name1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]thiourea
SMILESCOc1cc2ncnc(Oc3cccc(NC(=S)Nc4ccc(OC(F)(F)F)cc4)c3)c2cc1OC
InChIInChI=1S/C24H19F3N4O4S/c1-32-20-11-18-19(12-21(20)33-2)28-13-29-22(18)34-17-5-3-4-15(10-17)31-23(36)30-14-6-8-16(9-7-14)35-24(25,26)27/h3-13H,1-2H3,(H2,30,31,36)
InChIKeyTUWHEESUBBJPSF-UHFFFAOYSA-N
XLogP6.15
TPSA86.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.50
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-N-(3-methoxyphenyl)acetamide
CID 57396557
N-[[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-2-iodobenzamide
CID 58738973
1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea;dihydrochloride
CID 140870669
1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488765
1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2-methoxyphenyl)urea
CID 22667241
4-[3-(hydroxyamino)phenoxy]-6-methoxyquinazolin-7-ol
CID 137132890
7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[3-(trifluoromethoxy)phenyl]naphthalene-2-carboxamide
CID 11376060
1-[3-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]urea
CID 58267808
1-(3-chloro-4-fluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
CID 54586238
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-[5-(1,3-difluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-[3-(7-ethoxy-6-methoxyquinazolin-4-yl)oxyphenyl]urea
CID 58267732

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]thiourea (CID 172817866) is 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]thiourea is COc1cc2ncnc(Oc3cccc(NC(=S)Nc4ccc(OC(F)(F)F)cc4)c3)c2cc1OC.
What is the InChIKey of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]thiourea?
The InChIKey is TUWHEESUBBJPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O4S/c1-32-20-11-18-19(12-21(20)33-2)28-13-29-22(18)34-17-5-3-4-15(10-17)31-23(36)30-14-6-8-16(9-7-14)35-24(25,26)27/h3-13H,1-2H3,(H2,30,31,36).
What are the key properties of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]thiourea?
1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]thiourea has a molecular weight of 516.50 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 172817866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).