1-(2,6-dimethylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]-4,5-dihydroimidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea

C27H23F3N6OS — CID 140829602

IUPAC1-(2,6-dimethylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]-4,5-dihydroimidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea
SMILESCc1cccc(C)c1NC(=S)N/N=C/c1ccc2c(n1)CCc1c-2ncn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H23F3N6OS/c1-16-4-3-5-17(2)24(16)34-26(38)35-32-14-18-6-11-21-22(33-18)12-13-23-25(21)31-15-36(23)19-7-9-20(10-8-19)37-27(28,29)30/h3-11,14-15H,12-13H2,1-2H3,(H2,34,35,38)/b32-14+
InChIKeyFBPKXUCSBJATGF-HIWRWHBISA-N
MW536.58 g/mol
LogP5.87
Rot. Bonds5

About 1-(2,6-dimethylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]-4,5-dihydroimidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea

1-(2,6-dimethylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]-4,5-dihydroimidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea (PubChem CID 140829602) has the molecular formula C27H23F3N6OS and a molecular weight of 536.58 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]-4,5-dihydroimidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]-4,5-dihydroimidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea
PubChem CID140829602
Molecular FormulaC27H23F3N6OS
Molecular Weight536.58 g/mol
Exact Mass536.16
IUPAC Name1-(2,6-dimethylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]-4,5-dihydroimidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea
SMILESCc1cccc(C)c1NC(=S)N/N=C/c1ccc2c(n1)CCc1c-2ncn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H23F3N6OS/c1-16-4-3-5-17(2)24(16)34-26(38)35-32-14-18-6-11-21-22(33-18)12-13-23-25(21)31-15-36(23)19-7-9-20(10-8-19)37-27(28,29)30/h3-11,14-15H,12-13H2,1-2H3,(H2,34,35,38)/b32-14+
InChIKeyFBPKXUCSBJATGF-HIWRWHBISA-N
XLogP5.87
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]-4,5-dihydroimidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]-4,5-dihydroimidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea (CID 140829602) is 1-(2,6-dimethylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]-4,5-dihydroimidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]-4,5-dihydroimidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]-4,5-dihydroimidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea is Cc1cccc(C)c1NC(=S)N/N=C/c1ccc2c(n1)CCc1c-2ncn1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]-4,5-dihydroimidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea?
The InChIKey is FBPKXUCSBJATGF-HIWRWHBISA-N. The full InChI is InChI=1S/C27H23F3N6OS/c1-16-4-3-5-17(2)24(16)34-26(38)35-32-14-18-6-11-21-22(33-18)12-13-23-25(21)31-15-36(23)19-7-9-20(10-8-19)37-27(28,29)30/h3-11,14-15H,12-13H2,1-2H3,(H2,34,35,38)/b32-14+.
What are the key properties of 1-(2,6-dimethylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]-4,5-dihydroimidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea?
1-(2,6-dimethylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]-4,5-dihydroimidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea has a molecular weight of 536.58 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]-4,5-dihydroimidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea is sourced from PubChem (CID 140829602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).