1-[3,5-bis(trifluoromethyl)phenyl]-4-(6-methylquinolin-4-yl)-4-(5-propyl-1-azabicyclo[2.2.2]octan-2-yl)butane-2-thione;1-[[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea

C61H65F9N6OS2 — CID 158022066

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-4-(6-methylquinolin-4-yl)-4-(5-propyl-1-azabicyclo[2.2.2]octan-2-yl)butane-2-thione;1-[[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
SMILESC=CC1CN2CCC1C[C@H]2C(NC(=S)Nc1cc(C)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12.CCCC1CN2CCC1CC2C(CC(=S)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(C)cc12
InChIInChI=1S/C32H34F6N2S.C29H31F3N4OS/c1-3-4-22-18-40-10-8-21(22)15-30(40)28(26-7-9-39-29-6-5-19(2)11-27(26)29)17-25(41)14-20-12-23(31(33,34)35)16-24(13-20)32(36,37)38;1-4-18-16-36-10-8-19(18)13-26(36)27(23-7-9-33-25-6-5-22(37-3)15-24(23)25)35-28(38)34-21-12-17(2)11-20(14-21)29(30,31)32/h5-7,9,11-13,16,21-22,28,30H,3-4,8,10,14-15,17-18H2,1-2H3;4-7,9,11-12,14-15,18-19,26-27H,1,8,10,13,16H2,2-3H3,(H2,34,35,38)/t;18?,19?,26-,27?/m.0/s1
InChIKeyFGEGKBGOPITQQK-MKSRTOLOSA-N
MW1133.35 g/mol
LogP15.67
Rot. Bonds14

About 1-[3,5-bis(trifluoromethyl)phenyl]-4-(6-methylquinolin-4-yl)-4-(5-propyl-1-azabicyclo[2.2.2]octan-2-yl)butane-2-thione;1-[[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-4-(6-methylquinolin-4-yl)-4-(5-propyl-1-azabicyclo[2.2.2]octan-2-yl)butane-2-thione;1-[[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea (PubChem CID 158022066) has the molecular formula C61H65F9N6OS2 and a molecular weight of 1133.35 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-4-(6-methylquinolin-4-yl)-4-(5-propyl-1-azabicyclo[2.2.2]octan-2-yl)butane-2-thione;1-[[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-4-(6-methylquinolin-4-yl)-4-(5-propyl-1-azabicyclo[2.2.2]octan-2-yl)butane-2-thione;1-[[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
PubChem CID158022066
Molecular FormulaC61H65F9N6OS2
Molecular Weight1133.35 g/mol
Exact Mass1132.45
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-4-(6-methylquinolin-4-yl)-4-(5-propyl-1-azabicyclo[2.2.2]octan-2-yl)butane-2-thione;1-[[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
SMILESC=CC1CN2CCC1C[C@H]2C(NC(=S)Nc1cc(C)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12.CCCC1CN2CCC1CC2C(CC(=S)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(C)cc12
InChIInChI=1S/C32H34F6N2S.C29H31F3N4OS/c1-3-4-22-18-40-10-8-21(22)15-30(40)28(26-7-9-39-29-6-5-19(2)11-27(26)29)17-25(41)14-20-12-23(31(33,34)35)16-24(13-20)32(36,37)38;1-4-18-16-36-10-8-19(18)13-26(36)27(23-7-9-33-25-6-5-22(37-3)15-24(23)25)35-28(38)34-21-12-17(2)11-20(14-21)29(30,31)32/h5-7,9,11-13,16,21-22,28,30H,3-4,8,10,14-15,17-18H2,1-2H3;4-7,9,11-12,14-15,18-19,26-27H,1,8,10,13,16H2,2-3H3,(H2,34,35,38)/t;18?,19?,26-,27?/m.0/s1
InChIKeyFGEGKBGOPITQQK-MKSRTOLOSA-N
XLogP15.67
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001133.35
LogP ≤ 515.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[3,5-bis(trifluoromethyl)phenyl]-4-(6-methylquinolin-4-yl)-4-(5-propyl-1-azabicyclo[2.2.2]octan-2-yl)butane-2-thione;1-[[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea with MolForge

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Related Compounds

1-[3,5-Bis(trifluoromethyl)phenyl)-3-{(S)[(2S,4S,5R)-5-ethyl-1-aza-bicyclo[2.2.2]oct-2-yl]-(6-methoxy-4-quinolinyl)methyl}thiourea
CID 11169326
1-[(S)-(6-Methoxy-4-quinolinyl)(5-ethenylquinuclidine-2-yl)methyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 59806289
1-(3,5-bis(trifluoromethyl)phenyl)-3-((S)-((2S,4S,5R)-5-ethenyl-1-azabicyclo(2.2.2)octan-2-yl)-(6-methoxyquinolin-4-yl)methyl)thiourea
CID 11635694
1-[(R)-(6-Methoxy-4-quinolinyl)(5-vinylquinuclidine-2-yl)methyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 102045424
Autophagy-IN-C1
CID 134960870
1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 166630701
18-[[[(R)-[5-Vinyl-1-azabicyclo[2.2.2]octane-2-yl](6-methoxyquinoline-4-yl)methyl]amino](thiocarbonyl)amino]abieta-8,11,13-triene
CID 57411862
3-[[(S)-(5-Ethenylquinuclidine-2-yl)(6-methoxy-4-quinolinyl)methyl]amino]-4-[3,5-bis(trifluoromethyl)phenylamino]-3-cyclobutene-1,2-dione
CID 89497573
3-[[3,5-bis(trifluoroMethyl)phenyl]aMino]-4-[[(8alpha,9S)-6'-Methoxycinchonan-9-yl]aMino]-3-Cyclobutene-1,2-dione
CID 50918013
3-[[3,5-bis(trifluoroMethyl)phenyl]aMino]-4-[[(8alpha,9S)-10,11-dihydro-6/'-Methoxycinchonan-9-yl]aMino]
CID 57327662
1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]thiourea
CID 118717333
1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-(4-fluorophenyl)urea
CID 164670364

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-4-(6-methylquinolin-4-yl)-4-(5-propyl-1-azabicyclo[2.2.2]octan-2-yl)butane-2-thione;1-[[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-4-(6-methylquinolin-4-yl)-4-(5-propyl-1-azabicyclo[2.2.2]octan-2-yl)butane-2-thione;1-[[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea (CID 158022066) is 1-[3,5-bis(trifluoromethyl)phenyl]-4-(6-methylquinolin-4-yl)-4-(5-propyl-1-azabicyclo[2.2.2]octan-2-yl)butane-2-thione;1-[[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-4-(6-methylquinolin-4-yl)-4-(5-propyl-1-azabicyclo[2.2.2]octan-2-yl)butane-2-thione;1-[[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-4-(6-methylquinolin-4-yl)-4-(5-propyl-1-azabicyclo[2.2.2]octan-2-yl)butane-2-thione;1-[[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea is C=CC1CN2CCC1C[C@H]2C(NC(=S)Nc1cc(C)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12.CCCC1CN2CCC1CC2C(CC(=S)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(C)cc12.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-4-(6-methylquinolin-4-yl)-4-(5-propyl-1-azabicyclo[2.2.2]octan-2-yl)butane-2-thione;1-[[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea?
The InChIKey is FGEGKBGOPITQQK-MKSRTOLOSA-N. The full InChI is InChI=1S/C32H34F6N2S.C29H31F3N4OS/c1-3-4-22-18-40-10-8-21(22)15-30(40)28(26-7-9-39-29-6-5-19(2)11-27(26)29)17-25(41)14-20-12-23(31(33,34)35)16-24(13-20)32(36,37)38;1-4-18-16-36-10-8-19(18)13-26(36)27(23-7-9-33-25-6-5-22(37-3)15-24(23)25)35-28(38)34-21-12-17(2)11-20(14-21)29(30,31)32/h5-7,9,11-13,16,21-22,28,30H,3-4,8,10,14-15,17-18H2,1-2H3;4-7,9,11-12,14-15,18-19,26-27H,1,8,10,13,16H2,2-3H3,(H2,34,35,38)/t;18?,19?,26-,27?/m.0/s1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-4-(6-methylquinolin-4-yl)-4-(5-propyl-1-azabicyclo[2.2.2]octan-2-yl)butane-2-thione;1-[[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea?
1-[3,5-bis(trifluoromethyl)phenyl]-4-(6-methylquinolin-4-yl)-4-(5-propyl-1-azabicyclo[2.2.2]octan-2-yl)butane-2-thione;1-[[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea has a molecular weight of 1133.35 g/mol, XLogP of 15.67, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-4-(6-methylquinolin-4-yl)-4-(5-propyl-1-azabicyclo[2.2.2]octan-2-yl)butane-2-thione;1-[[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 158022066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).