ethane;2-methylsulfanyl-1-propan-2-ylbenzimidazole;2-(1-oxidopyridin-1-ium-2-yl)-1-propan-2-ylbenzimidazole;2-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-ylbenzimidazole;2-phenyl-1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazole-2-thione;2-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole;1-propan-2-yl-2-pyridin-2-ylbenzimidazole;1-propan-2-yl-2-(trifluoromethyl)benzimidazole

C119H155F8N19OS3 — CID 160631587

IUPACethane;2-methylsulfanyl-1-propan-2-ylbenzimidazole;2-(1-oxidopyridin-1-ium-2-yl)-1-propan-2-ylbenzimidazole;2-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-ylbenzimidazole;2-phenyl-1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazole-2-thione;2-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole;1-propan-2-yl-2-pyridin-2-ylbenzimidazole;1-propan-2-yl-2-(trifluoromethyl)benzimidazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC(C)n1c(-c2cccc[n+]2[O-])nc2ccccc21.CC(C)n1c(-c2ccccc2)nc2ccccc21.CC(C)n1c(-c2ccccn2)nc2ccccc21.CC(C)n1c(-c2nccs2)nc2ccccc21.CC(C)n1c(=S)[nH]c2ccccc21.CC(C)n1c(C(F)(F)C(F)(F)F)nc2ccccc21.CC(C)n1c(C(F)(F)F)nc2ccccc21.CSc1nc2ccccc2n1C(C)C
InChIInChI=1S/C16H16N2.C15H15N3O.C15H15N3.C13H13N3S.C12H11F5N2.C11H11F3N2.C11H14N2S.C10H12N2S.8C2H6/c1-12(2)18-15-11-7-6-10-14(15)17-16(18)13-8-4-3-5-9-13;1-11(2)18-13-8-4-3-7-12(13)16-15(18)14-9-5-6-10-17(14)19;1-11(2)18-14-9-4-3-7-12(14)17-15(18)13-8-5-6-10-16-13;1-9(2)16-11-6-4-3-5-10(11)15-12(16)13-14-7-8-17-13;1-7(2)19-9-6-4-3-5-8(9)18-10(19)11(13,14)12(15,16)17;1-7(2)16-9-6-4-3-5-8(9)15-10(16)11(12,13)14;1-8(2)13-10-7-5-4-6-9(10)12-11(13)14-3;1-7(2)12-9-6-4-3-5-8(9)11-10(12)13;8*1-2/h3-12H,1-2H3;3-11H,1-2H3;3-11H,1-2H3;3-9H,1-2H3;3-7H,1-2H3;3-7H,1-2H3;4-8H,1-3H3;3-7H,1-2H3,(H,11,13);8*1-2H3
InChIKeyRHZJIGBZHVXIQD-UHFFFAOYSA-N
MW2115.87 g/mol
LogP37.36
Rot. Bonds14

About ethane;2-methylsulfanyl-1-propan-2-ylbenzimidazole;2-(1-oxidopyridin-1-ium-2-yl)-1-propan-2-ylbenzimidazole;2-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-ylbenzimidazole;2-phenyl-1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazole-2-thione;2-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole;1-propan-2-yl-2-pyridin-2-ylbenzimidazole;1-propan-2-yl-2-(trifluoromethyl)benzimidazole

ethane;2-methylsulfanyl-1-propan-2-ylbenzimidazole;2-(1-oxidopyridin-1-ium-2-yl)-1-propan-2-ylbenzimidazole;2-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-ylbenzimidazole;2-phenyl-1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazole-2-thione;2-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole;1-propan-2-yl-2-pyridin-2-ylbenzimidazole;1-propan-2-yl-2-(trifluoromethyl)benzimidazole (PubChem CID 160631587) has the molecular formula C119H155F8N19OS3 and a molecular weight of 2115.87 g/mol. Its IUPAC name is ethane;2-methylsulfanyl-1-propan-2-ylbenzimidazole;2-(1-oxidopyridin-1-ium-2-yl)-1-propan-2-ylbenzimidazole;2-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-ylbenzimidazole;2-phenyl-1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazole-2-thione;2-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole;1-propan-2-yl-2-pyridin-2-ylbenzimidazole;1-propan-2-yl-2-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Nameethane;2-methylsulfanyl-1-propan-2-ylbenzimidazole;2-(1-oxidopyridin-1-ium-2-yl)-1-propan-2-ylbenzimidazole;2-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-ylbenzimidazole;2-phenyl-1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazole-2-thione;2-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole;1-propan-2-yl-2-pyridin-2-ylbenzimidazole;1-propan-2-yl-2-(trifluoromethyl)benzimidazole
PubChem CID160631587
Molecular FormulaC119H155F8N19OS3
Molecular Weight2115.87 g/mol
Exact Mass2114.17
IUPAC Nameethane;2-methylsulfanyl-1-propan-2-ylbenzimidazole;2-(1-oxidopyridin-1-ium-2-yl)-1-propan-2-ylbenzimidazole;2-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-ylbenzimidazole;2-phenyl-1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazole-2-thione;2-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole;1-propan-2-yl-2-pyridin-2-ylbenzimidazole;1-propan-2-yl-2-(trifluoromethyl)benzimidazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC(C)n1c(-c2cccc[n+]2[O-])nc2ccccc21.CC(C)n1c(-c2ccccc2)nc2ccccc21.CC(C)n1c(-c2ccccn2)nc2ccccc21.CC(C)n1c(-c2nccs2)nc2ccccc21.CC(C)n1c(=S)[nH]c2ccccc21.CC(C)n1c(C(F)(F)C(F)(F)F)nc2ccccc21.CC(C)n1c(C(F)(F)F)nc2ccccc21.CSc1nc2ccccc2n1C(C)C
InChIInChI=1S/C16H16N2.C15H15N3O.C15H15N3.C13H13N3S.C12H11F5N2.C11H11F3N2.C11H14N2S.C10H12N2S.8C2H6/c1-12(2)18-15-11-7-6-10-14(15)17-16(18)13-8-4-3-5-9-13;1-11(2)18-13-8-4-3-7-12(13)16-15(18)14-9-5-6-10-17(14)19;1-11(2)18-14-9-4-3-7-12(14)17-15(18)13-8-5-6-10-16-13;1-9(2)16-11-6-4-3-5-10(11)15-12(16)13-14-7-8-17-13;1-7(2)19-9-6-4-3-5-8(9)18-10(19)11(13,14)12(15,16)17;1-7(2)16-9-6-4-3-5-8(9)15-10(16)11(12,13)14;1-8(2)13-10-7-5-4-6-9(10)12-11(13)14-3;1-7(2)12-9-6-4-3-5-8(9)11-10(12)13;8*1-2/h3-12H,1-2H3;3-11H,1-2H3;3-11H,1-2H3;3-9H,1-2H3;3-7H,1-2H3;3-7H,1-2H3;4-8H,1-3H3;3-7H,1-2H3,(H,11,13);8*1-2H3
InChIKeyRHZJIGBZHVXIQD-UHFFFAOYSA-N
XLogP37.36
TPSA198.18 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002115.87
LogP ≤ 537.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethane;2-methylsulfanyl-1-propan-2-ylbenzimidazole;2-(1-oxidopyridin-1-ium-2-yl)-1-propan-2-ylbenzimidazole;2-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-ylbenzimidazole;2-phenyl-1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazole-2-thione;2-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole;1-propan-2-yl-2-pyridin-2-ylbenzimidazole;1-propan-2-yl-2-(trifluoromethyl)benzimidazole with MolForge

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Related Compounds

ethane;2-methylsulfanyl-3-propan-2-ylimidazo[4,5-b]pyridine;2-(1-oxidopyridin-1-ium-2-yl)-3-propan-2-ylimidazo[4,5-b]pyridine;2-(1,1,2,2,2-pentafluoroethyl)-3-propan-2-ylimidazo[4,5-b]pyridine;2-phenyl-3-propan-2-ylimidazo[4,5-b]pyridine;3-propan-2-yl-1H-imidazo[4,5-b]pyridine-2-thione;2-(3-propan-2-ylimidazo[4,5-b]pyridin-2-yl)-1,3-thiazole;3-propan-2-yl-2-pyridin-2-ylimidazo[4,5-b]pyridine;3-propan-2-yl-2-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 160437943
6-(2-butylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2-ethoxybenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2-ethylimidazo[4,5-b]pyridin-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2-ethylsulfanylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2-methylimidazo[4,5-b]pyridin-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 161191660
N-[1-ethyl-6-methyl-2-(3-methylphenyl)benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine;N-[1-ethyl-6-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]-4-pyridin-4-yl-1,3-thiazol-2-amine
CID 161706459
N-[2-[3-(difluoromethyl)phenyl]-3H-benzimidazol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine;4-pyridin-3-yl-N-[2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1,3-thiazol-2-amine
CID 162183533
2-[[2-(2,3-Difluorophenyl)imidazol-1-yl]methyl]-3-ethylimidazo[1,2-a]pyrimidine;2-[1-[(3-ethylimidazo[1,2-a]pyrimidin-2-yl)methyl]imidazol-2-yl]-1,3-thiazole
CID 70096885
2-N-[1-[4-[[5-[5-[(dimethylamino)methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]phenyl]ethenyl]benzene-1,2-diamine;2-N-[1-[4-[[5-[8-[(dimethylamino)methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]phenyl]ethenyl]benzene-1,2-diamine
CID 145540652
4-[8-[(dimethylamino)methyl]imidazo[1,2-a]pyridin-3-yl]-N-[4-[1-(2,6-dimethylanilino)ethenyl]-2-fluorophenyl]-1,3-thiazol-2-amine;4-[5-[(dimethylamino)methyl]imidazo[1,2-a]pyridin-3-yl]-N-[2-fluoro-4-[1-(2-fluoro-6-methylanilino)ethenyl]phenyl]-1,3-thiazol-2-amine;ethane
CID 145540673
5-[6-(imidazol-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-N-[4-[1-(2-methylanilino)ethenyl]phenyl]-1,3-thiazol-2-amine;N-[4-[1-(2-methylanilino)ethenyl]phenyl]-5-[5-(3H-pyrrol-3-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-amine
CID 145540741
N-[3-[3-(2-aminophenyl)prop-1-en-2-yl]phenyl]-4-methyl-5-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-amine;2-N-[1-[4-[[5-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]phenyl]ethenyl]benzene-1,2-diamine
CID 145540813
ethane;N-[2-fluoro-4-[1-(2-fluoro-6-methylanilino)ethenyl]phenyl]-5-[8-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-amine;3-fluoro-2-N-[1-[3-fluoro-4-[[5-[5-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]phenyl]ethenyl]benzene-1,2-diamine
CID 145540864
2-methyl-4-[5-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole;2-N-[1-[5-[[4-[8-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]thiophen-2-yl]ethenyl]benzene-1,2-diamine;2-N-(1-thiophen-2-ylethenyl)benzene-1,2-diamine
CID 145540943
2-N-[1-[4-[(5-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]ethenyl]benzene-1,2-diamine;3-N-[1-[4-[(5-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]ethenyl]pyridine-2,3-diamine
CID 145540999

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylsulfanyl-1-propan-2-ylbenzimidazole;2-(1-oxidopyridin-1-ium-2-yl)-1-propan-2-ylbenzimidazole;2-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-ylbenzimidazole;2-phenyl-1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazole-2-thione;2-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole;1-propan-2-yl-2-pyridin-2-ylbenzimidazole;1-propan-2-yl-2-(trifluoromethyl)benzimidazole?
The IUPAC name of ethane;2-methylsulfanyl-1-propan-2-ylbenzimidazole;2-(1-oxidopyridin-1-ium-2-yl)-1-propan-2-ylbenzimidazole;2-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-ylbenzimidazole;2-phenyl-1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazole-2-thione;2-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole;1-propan-2-yl-2-pyridin-2-ylbenzimidazole;1-propan-2-yl-2-(trifluoromethyl)benzimidazole (CID 160631587) is ethane;2-methylsulfanyl-1-propan-2-ylbenzimidazole;2-(1-oxidopyridin-1-ium-2-yl)-1-propan-2-ylbenzimidazole;2-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-ylbenzimidazole;2-phenyl-1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazole-2-thione;2-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole;1-propan-2-yl-2-pyridin-2-ylbenzimidazole;1-propan-2-yl-2-(trifluoromethyl)benzimidazole.
What is the SMILES notation for ethane;2-methylsulfanyl-1-propan-2-ylbenzimidazole;2-(1-oxidopyridin-1-ium-2-yl)-1-propan-2-ylbenzimidazole;2-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-ylbenzimidazole;2-phenyl-1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazole-2-thione;2-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole;1-propan-2-yl-2-pyridin-2-ylbenzimidazole;1-propan-2-yl-2-(trifluoromethyl)benzimidazole?
The canonical SMILES for ethane;2-methylsulfanyl-1-propan-2-ylbenzimidazole;2-(1-oxidopyridin-1-ium-2-yl)-1-propan-2-ylbenzimidazole;2-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-ylbenzimidazole;2-phenyl-1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazole-2-thione;2-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole;1-propan-2-yl-2-pyridin-2-ylbenzimidazole;1-propan-2-yl-2-(trifluoromethyl)benzimidazole is CC.CC.CC.CC.CC.CC.CC.CC.CC(C)n1c(-c2cccc[n+]2[O-])nc2ccccc21.CC(C)n1c(-c2ccccc2)nc2ccccc21.CC(C)n1c(-c2ccccn2)nc2ccccc21.CC(C)n1c(-c2nccs2)nc2ccccc21.CC(C)n1c(=S)[nH]c2ccccc21.CC(C)n1c(C(F)(F)C(F)(F)F)nc2ccccc21.CC(C)n1c(C(F)(F)F)nc2ccccc21.CSc1nc2ccccc2n1C(C)C.
What is the InChIKey of ethane;2-methylsulfanyl-1-propan-2-ylbenzimidazole;2-(1-oxidopyridin-1-ium-2-yl)-1-propan-2-ylbenzimidazole;2-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-ylbenzimidazole;2-phenyl-1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazole-2-thione;2-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole;1-propan-2-yl-2-pyridin-2-ylbenzimidazole;1-propan-2-yl-2-(trifluoromethyl)benzimidazole?
The InChIKey is RHZJIGBZHVXIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2.C15H15N3O.C15H15N3.C13H13N3S.C12H11F5N2.C11H11F3N2.C11H14N2S.C10H12N2S.8C2H6/c1-12(2)18-15-11-7-6-10-14(15)17-16(18)13-8-4-3-5-9-13;1-11(2)18-13-8-4-3-7-12(13)16-15(18)14-9-5-6-10-17(14)19;1-11(2)18-14-9-4-3-7-12(14)17-15(18)13-8-5-6-10-16-13;1-9(2)16-11-6-4-3-5-10(11)15-12(16)13-14-7-8-17-13;1-7(2)19-9-6-4-3-5-8(9)18-10(19)11(13,14)12(15,16)17;1-7(2)16-9-6-4-3-5-8(9)15-10(16)11(12,13)14;1-8(2)13-10-7-5-4-6-9(10)12-11(13)14-3;1-7(2)12-9-6-4-3-5-8(9)11-10(12)13;8*1-2/h3-12H,1-2H3;3-11H,1-2H3;3-11H,1-2H3;3-9H,1-2H3;3-7H,1-2H3;3-7H,1-2H3;4-8H,1-3H3;3-7H,1-2H3,(H,11,13);8*1-2H3.
What are the key properties of ethane;2-methylsulfanyl-1-propan-2-ylbenzimidazole;2-(1-oxidopyridin-1-ium-2-yl)-1-propan-2-ylbenzimidazole;2-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-ylbenzimidazole;2-phenyl-1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazole-2-thione;2-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole;1-propan-2-yl-2-pyridin-2-ylbenzimidazole;1-propan-2-yl-2-(trifluoromethyl)benzimidazole?
ethane;2-methylsulfanyl-1-propan-2-ylbenzimidazole;2-(1-oxidopyridin-1-ium-2-yl)-1-propan-2-ylbenzimidazole;2-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-ylbenzimidazole;2-phenyl-1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazole-2-thione;2-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole;1-propan-2-yl-2-pyridin-2-ylbenzimidazole;1-propan-2-yl-2-(trifluoromethyl)benzimidazole has a molecular weight of 2115.87 g/mol, XLogP of 37.36, 14 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylsulfanyl-1-propan-2-ylbenzimidazole;2-(1-oxidopyridin-1-ium-2-yl)-1-propan-2-ylbenzimidazole;2-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-ylbenzimidazole;2-phenyl-1-propan-2-ylbenzimidazole;3-propan-2-yl-1H-benzimidazole-2-thione;2-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole;1-propan-2-yl-2-pyridin-2-ylbenzimidazole;1-propan-2-yl-2-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 160631587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).