cumene;ethane;ethylbenzene;2-ethyl-5-methyl-1,3,4-thiadiazole;3-ethyl-4-methyl-1,2,5-thiadiazole;2-ethyl-1,3,4-thiadiazole;3-ethyl-1,2,5-thiadiazole;1H-imidazole;methane;methyl acetate;N-methylbenzenesulfonamide;methyl benzoate;2-methyl-1H-imidazole;5-methyl-1H-imidazole;N-methylmethanesulfonamide;methyl N-methylcarbamate;methyl 2-methylpropanoate;1-methyl-3-(2-methylsulfanylethyl)urea;2-methyl-1,3-oxazole;4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;N-methylpropane-2-sulfonamide;2-(2-methylpropoxy)pyrimidine;2-(2-methylpropylsulfanyl)pyrimidine;methylsulfanylmethane;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;1,3-oxazole;propane;bis(pyridine);bis(pyrimidine);tris(1,3-thiazole)

C207H367N43O20S19 — CID 160879339

IUPACcumene;ethane;ethylbenzene;2-ethyl-5-methyl-1,3,4-thiadiazole;3-ethyl-4-methyl-1,2,5-thiadiazole;2-ethyl-1,3,4-thiadiazole;3-ethyl-1,2,5-thiadiazole;1H-imidazole;methane;methyl acetate;N-methylbenzenesulfonamide;methyl benzoate;2-methyl-1H-imidazole;5-methyl-1H-imidazole;N-methylmethanesulfonamide;methyl N-methylcarbamate;methyl 2-methylpropanoate;1-methyl-3-(2-methylsulfanylethyl)urea;2-methyl-1,3-oxazole;4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;N-methylpropane-2-sulfonamide;2-(2-methylpropoxy)pyrimidine;2-(2-methylpropylsulfanyl)pyrimidine;methylsulfanylmethane;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;1,3-oxazole;propane;bis(pyridine);bis(pyrimidine);tris(1,3-thiazole)
SMILESC.C.CC.CC(C)COc1ncccn1.CC(C)CSc1ncccn1.CC(C)c1ccccc1.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCc1ccccc1.CCc1cnsn1.CCc1nnc(C)s1.CCc1nncs1.CCc1nsnc1C.CNC(=O)NCCSC.CNC(=O)OC.CNS(=O)(=O)C(C)C.CNS(=O)(=O)c1ccccc1.CNS(C)(=O)=O.COC(=O)C(C)C.COC(=O)c1ccccc1.COC(C)=O.CSC.CSC.CSC.CSC.Cc1cnc[nH]1.Cc1cnco1.Cc1cncs1.Cc1cocn1.Cc1cscn1.Cc1ncc[nH]1.Cc1ncco1.Cc1nccs1.Cn1cncn1.c1c[nH]cn1.c1ccncc1.c1ccncc1.c1cncnc1.c1cncnc1.c1cocn1.c1cscn1.c1cscn1.c1cscn1
InChIInChI=1S/C9H12.C8H12N2O.C8H12N2S.C8H8O2.C8H10.C7H9NO2S.C5H12N2OS.2C5H8N2S.2C5H5N.C5H10O2.2C4H6N2S.2C4H6N2.2C4H4N2.C4H11NO2S.3C4H5NO.3C4H5NS.C3H5N3.C3H4N2.C3H7NO2.C3H3NO.3C3H3NS.C3H6O2.13C3H8.C2H7NO2S.4C2H6S.C2H6.2CH4/c1-8(2)9-6-4-3-5-7-9;2*1-7(2)6-11-8-9-4-3-5-10-8;1-10-8(9)7-5-3-2-4-6-7;1-2-8-6-4-3-5-7-8;1-8-11(9,10)7-5-3-2-4-6-7;1-6-5(8)7-3-4-9-2;1-3-5-7-6-4(2)8-5;1-3-5-4(2)6-8-7-5;2*1-2-4-6-5-3-1;1-4(2)5(6)7-3;1-2-4-6-5-3-7-4;1-2-4-3-5-7-6-4;1-4-2-5-3-6-4;1-4-5-2-3-6-4;2*1-2-5-4-6-3-1;1-4(2)8(6,7)5-3;1-4-2-6-3-5-4;1-4-2-5-3-6-4;1-4-5-2-3-6-4;1-4-2-6-3-5-4;1-4-2-5-3-6-4;1-4-5-2-3-6-4;1-6-3-4-2-5-6;1-2-5-3-4-1;1-4-3(5)6-2;4*1-2-5-3-4-1;1-3(4)5-2;13*1-3-2;1-3-6(2,4)5;4*1-3-2;1-2;;/h3-8H,1-2H3;2*3-5,7H,6H2,1-2H3;2-6H,1H3;3-7H,2H2,1H3;2-6,8H,1H3;3-4H2,1-2H3,(H2,6,7,8);2*3H2,1-2H3;2*1-5H;4H,1-3H3;2*3H,2H2,1H3;2*2-3H,1H3,(H,5,6);2*1-4H;4-5H,1-3H3;7*2-3H,1H3;1-3H,(H,4,5);1-2H3,(H,4,5);4*1-3H;1-2H3;13*3H2,1-2H3;3H,1-2H3;4*1-2H3;1-2H3;2*1H4
InChIKeySMVFAFODFAUKRF-UHFFFAOYSA-N
MW4387.77 g/mol
LogP57.05
Rot. Bonds22

About cumene;ethane;ethylbenzene;2-ethyl-5-methyl-1,3,4-thiadiazole;3-ethyl-4-methyl-1,2,5-thiadiazole;2-ethyl-1,3,4-thiadiazole;3-ethyl-1,2,5-thiadiazole;1H-imidazole;methane;methyl acetate;N-methylbenzenesulfonamide;methyl benzoate;2-methyl-1H-imidazole;5-methyl-1H-imidazole;N-methylmethanesulfonamide;methyl N-methylcarbamate;methyl 2-methylpropanoate;1-methyl-3-(2-methylsulfanylethyl)urea;2-methyl-1,3-oxazole;4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;N-methylpropane-2-sulfonamide;2-(2-methylpropoxy)pyrimidine;2-(2-methylpropylsulfanyl)pyrimidine;methylsulfanylmethane;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;1,3-oxazole;propane;bis(pyridine);bis(pyrimidine);tris(1,3-thiazole)

cumene;ethane;ethylbenzene;2-ethyl-5-methyl-1,3,4-thiadiazole;3-ethyl-4-methyl-1,2,5-thiadiazole;2-ethyl-1,3,4-thiadiazole;3-ethyl-1,2,5-thiadiazole;1H-imidazole;methane;methyl acetate;N-methylbenzenesulfonamide;methyl benzoate;2-methyl-1H-imidazole;5-methyl-1H-imidazole;N-methylmethanesulfonamide;methyl N-methylcarbamate;methyl 2-methylpropanoate;1-methyl-3-(2-methylsulfanylethyl)urea;2-methyl-1,3-oxazole;4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;N-methylpropane-2-sulfonamide;2-(2-methylpropoxy)pyrimidine;2-(2-methylpropylsulfanyl)pyrimidine;methylsulfanylmethane;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;1,3-oxazole;propane;bis(pyridine);bis(pyrimidine);tris(1,3-thiazole) (PubChem CID 160879339) has the molecular formula C207H367N43O20S19 and a molecular weight of 4387.77 g/mol. Its IUPAC name is cumene;ethane;ethylbenzene;2-ethyl-5-methyl-1,3,4-thiadiazole;3-ethyl-4-methyl-1,2,5-thiadiazole;2-ethyl-1,3,4-thiadiazole;3-ethyl-1,2,5-thiadiazole;1H-imidazole;methane;methyl acetate;N-methylbenzenesulfonamide;methyl benzoate;2-methyl-1H-imidazole;5-methyl-1H-imidazole;N-methylmethanesulfonamide;methyl N-methylcarbamate;methyl 2-methylpropanoate;1-methyl-3-(2-methylsulfanylethyl)urea;2-methyl-1,3-oxazole;4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;N-methylpropane-2-sulfonamide;2-(2-methylpropoxy)pyrimidine;2-(2-methylpropylsulfanyl)pyrimidine;methylsulfanylmethane;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;1,3-oxazole;propane;bis(pyridine);bis(pyrimidine);tris(1,3-thiazole).

Molecular Properties

Compound Namecumene;ethane;ethylbenzene;2-ethyl-5-methyl-1,3,4-thiadiazole;3-ethyl-4-methyl-1,2,5-thiadiazole;2-ethyl-1,3,4-thiadiazole;3-ethyl-1,2,5-thiadiazole;1H-imidazole;methane;methyl acetate;N-methylbenzenesulfonamide;methyl benzoate;2-methyl-1H-imidazole;5-methyl-1H-imidazole;N-methylmethanesulfonamide;methyl N-methylcarbamate;methyl 2-methylpropanoate;1-methyl-3-(2-methylsulfanylethyl)urea;2-methyl-1,3-oxazole;4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;N-methylpropane-2-sulfonamide;2-(2-methylpropoxy)pyrimidine;2-(2-methylpropylsulfanyl)pyrimidine;methylsulfanylmethane;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;1,3-oxazole;propane;bis(pyridine);bis(pyrimidine);tris(1,3-thiazole)
PubChem CID160879339
Molecular FormulaC207H367N43O20S19
Molecular Weight4387.77 g/mol
Exact Mass4383.37
IUPAC Namecumene;ethane;ethylbenzene;2-ethyl-5-methyl-1,3,4-thiadiazole;3-ethyl-4-methyl-1,2,5-thiadiazole;2-ethyl-1,3,4-thiadiazole;3-ethyl-1,2,5-thiadiazole;1H-imidazole;methane;methyl acetate;N-methylbenzenesulfonamide;methyl benzoate;2-methyl-1H-imidazole;5-methyl-1H-imidazole;N-methylmethanesulfonamide;methyl N-methylcarbamate;methyl 2-methylpropanoate;1-methyl-3-(2-methylsulfanylethyl)urea;2-methyl-1,3-oxazole;4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;N-methylpropane-2-sulfonamide;2-(2-methylpropoxy)pyrimidine;2-(2-methylpropylsulfanyl)pyrimidine;methylsulfanylmethane;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;1,3-oxazole;propane;bis(pyridine);bis(pyrimidine);tris(1,3-thiazole)
SMILESC.C.CC.CC(C)COc1ncccn1.CC(C)CSc1ncccn1.CC(C)c1ccccc1.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCc1ccccc1.CCc1cnsn1.CCc1nnc(C)s1.CCc1nncs1.CCc1nsnc1C.CNC(=O)NCCSC.CNC(=O)OC.CNS(=O)(=O)C(C)C.CNS(=O)(=O)c1ccccc1.CNS(C)(=O)=O.COC(=O)C(C)C.COC(=O)c1ccccc1.COC(C)=O.CSC.CSC.CSC.CSC.Cc1cnc[nH]1.Cc1cnco1.Cc1cncs1.Cc1cocn1.Cc1cscn1.Cc1ncc[nH]1.Cc1ncco1.Cc1nccs1.Cn1cncn1.c1c[nH]cn1.c1ccncc1.c1ccncc1.c1cncnc1.c1cncnc1.c1cocn1.c1cscn1.c1cscn1.c1cscn1
InChIInChI=1S/C9H12.C8H12N2O.C8H12N2S.C8H8O2.C8H10.C7H9NO2S.C5H12N2OS.2C5H8N2S.2C5H5N.C5H10O2.2C4H6N2S.2C4H6N2.2C4H4N2.C4H11NO2S.3C4H5NO.3C4H5NS.C3H5N3.C3H4N2.C3H7NO2.C3H3NO.3C3H3NS.C3H6O2.13C3H8.C2H7NO2S.4C2H6S.C2H6.2CH4/c1-8(2)9-6-4-3-5-7-9;2*1-7(2)6-11-8-9-4-3-5-10-8;1-10-8(9)7-5-3-2-4-6-7;1-2-8-6-4-3-5-7-8;1-8-11(9,10)7-5-3-2-4-6-7;1-6-5(8)7-3-4-9-2;1-3-5-7-6-4(2)8-5;1-3-5-4(2)6-8-7-5;2*1-2-4-6-5-3-1;1-4(2)5(6)7-3;1-2-4-6-5-3-7-4;1-2-4-3-5-7-6-4;1-4-2-5-3-6-4;1-4-5-2-3-6-4;2*1-2-5-4-6-3-1;1-4(2)8(6,7)5-3;1-4-2-6-3-5-4;1-4-2-5-3-6-4;1-4-5-2-3-6-4;1-4-2-6-3-5-4;1-4-2-5-3-6-4;1-4-5-2-3-6-4;1-6-3-4-2-5-6;1-2-5-3-4-1;1-4-3(5)6-2;4*1-2-5-3-4-1;1-3(4)5-2;13*1-3-2;1-3-6(2,4)5;4*1-3-2;1-2;;/h3-8H,1-2H3;2*3-5,7H,6H2,1-2H3;2-6H,1H3;3-7H,2H2,1H3;2-6,8H,1H3;3-4H2,1-2H3,(H2,6,7,8);2*3H2,1-2H3;2*1-5H;4H,1-3H3;2*3H,2H2,1H3;2*2-3H,1H3,(H,5,6);2*1-4H;4-5H,1-3H3;7*2-3H,1H3;1-3H,(H,4,5);1-2H3,(H,4,5);4*1-3H;1-2H3;13*3H2,1-2H3;3H,1-2H3;4*1-2H3;1-2H3;2*1H4
InChIKeySMVFAFODFAUKRF-UHFFFAOYSA-N
XLogP57.05
TPSA836.33 Ų
H-Bond Donors9
H-Bond Acceptors70
Rotatable Bonds22
Heavy Atoms289
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004387.77
LogP ≤ 557.05
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1070

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze cumene;ethane;ethylbenzene;2-ethyl-5-methyl-1,3,4-thiadiazole;3-ethyl-4-methyl-1,2,5-thiadiazole;2-ethyl-1,3,4-thiadiazole;3-ethyl-1,2,5-thiadiazole;1H-imidazole;methane;methyl acetate;N-methylbenzenesulfonamide;methyl benzoate;2-methyl-1H-imidazole;5-methyl-1H-imidazole;N-methylmethanesulfonamide;methyl N-methylcarbamate;methyl 2-methylpropanoate;1-methyl-3-(2-methylsulfanylethyl)urea;2-methyl-1,3-oxazole;4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;N-methylpropane-2-sulfonamide;2-(2-methylpropoxy)pyrimidine;2-(2-methylpropylsulfanyl)pyrimidine;methylsulfanylmethane;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;1,3-oxazole;propane;bis(pyridine);bis(pyrimidine);tris(1,3-thiazole) with MolForge

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Frequently Asked Questions

What is the IUPAC name of cumene;ethane;ethylbenzene;2-ethyl-5-methyl-1,3,4-thiadiazole;3-ethyl-4-methyl-1,2,5-thiadiazole;2-ethyl-1,3,4-thiadiazole;3-ethyl-1,2,5-thiadiazole;1H-imidazole;methane;methyl acetate;N-methylbenzenesulfonamide;methyl benzoate;2-methyl-1H-imidazole;5-methyl-1H-imidazole;N-methylmethanesulfonamide;methyl N-methylcarbamate;methyl 2-methylpropanoate;1-methyl-3-(2-methylsulfanylethyl)urea;2-methyl-1,3-oxazole;4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;N-methylpropane-2-sulfonamide;2-(2-methylpropoxy)pyrimidine;2-(2-methylpropylsulfanyl)pyrimidine;methylsulfanylmethane;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;1,3-oxazole;propane;bis(pyridine);bis(pyrimidine);tris(1,3-thiazole)?
The IUPAC name of cumene;ethane;ethylbenzene;2-ethyl-5-methyl-1,3,4-thiadiazole;3-ethyl-4-methyl-1,2,5-thiadiazole;2-ethyl-1,3,4-thiadiazole;3-ethyl-1,2,5-thiadiazole;1H-imidazole;methane;methyl acetate;N-methylbenzenesulfonamide;methyl benzoate;2-methyl-1H-imidazole;5-methyl-1H-imidazole;N-methylmethanesulfonamide;methyl N-methylcarbamate;methyl 2-methylpropanoate;1-methyl-3-(2-methylsulfanylethyl)urea;2-methyl-1,3-oxazole;4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;N-methylpropane-2-sulfonamide;2-(2-methylpropoxy)pyrimidine;2-(2-methylpropylsulfanyl)pyrimidine;methylsulfanylmethane;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;1,3-oxazole;propane;bis(pyridine);bis(pyrimidine);tris(1,3-thiazole) (CID 160879339) is cumene;ethane;ethylbenzene;2-ethyl-5-methyl-1,3,4-thiadiazole;3-ethyl-4-methyl-1,2,5-thiadiazole;2-ethyl-1,3,4-thiadiazole;3-ethyl-1,2,5-thiadiazole;1H-imidazole;methane;methyl acetate;N-methylbenzenesulfonamide;methyl benzoate;2-methyl-1H-imidazole;5-methyl-1H-imidazole;N-methylmethanesulfonamide;methyl N-methylcarbamate;methyl 2-methylpropanoate;1-methyl-3-(2-methylsulfanylethyl)urea;2-methyl-1,3-oxazole;4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;N-methylpropane-2-sulfonamide;2-(2-methylpropoxy)pyrimidine;2-(2-methylpropylsulfanyl)pyrimidine;methylsulfanylmethane;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;1,3-oxazole;propane;bis(pyridine);bis(pyrimidine);tris(1,3-thiazole).
What is the SMILES notation for cumene;ethane;ethylbenzene;2-ethyl-5-methyl-1,3,4-thiadiazole;3-ethyl-4-methyl-1,2,5-thiadiazole;2-ethyl-1,3,4-thiadiazole;3-ethyl-1,2,5-thiadiazole;1H-imidazole;methane;methyl acetate;N-methylbenzenesulfonamide;methyl benzoate;2-methyl-1H-imidazole;5-methyl-1H-imidazole;N-methylmethanesulfonamide;methyl N-methylcarbamate;methyl 2-methylpropanoate;1-methyl-3-(2-methylsulfanylethyl)urea;2-methyl-1,3-oxazole;4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;N-methylpropane-2-sulfonamide;2-(2-methylpropoxy)pyrimidine;2-(2-methylpropylsulfanyl)pyrimidine;methylsulfanylmethane;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;1,3-oxazole;propane;bis(pyridine);bis(pyrimidine);tris(1,3-thiazole)?
The canonical SMILES for cumene;ethane;ethylbenzene;2-ethyl-5-methyl-1,3,4-thiadiazole;3-ethyl-4-methyl-1,2,5-thiadiazole;2-ethyl-1,3,4-thiadiazole;3-ethyl-1,2,5-thiadiazole;1H-imidazole;methane;methyl acetate;N-methylbenzenesulfonamide;methyl benzoate;2-methyl-1H-imidazole;5-methyl-1H-imidazole;N-methylmethanesulfonamide;methyl N-methylcarbamate;methyl 2-methylpropanoate;1-methyl-3-(2-methylsulfanylethyl)urea;2-methyl-1,3-oxazole;4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;N-methylpropane-2-sulfonamide;2-(2-methylpropoxy)pyrimidine;2-(2-methylpropylsulfanyl)pyrimidine;methylsulfanylmethane;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;1,3-oxazole;propane;bis(pyridine);bis(pyrimidine);tris(1,3-thiazole) is C.C.CC.CC(C)COc1ncccn1.CC(C)CSc1ncccn1.CC(C)c1ccccc1.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCc1ccccc1.CCc1cnsn1.CCc1nnc(C)s1.CCc1nncs1.CCc1nsnc1C.CNC(=O)NCCSC.CNC(=O)OC.CNS(=O)(=O)C(C)C.CNS(=O)(=O)c1ccccc1.CNS(C)(=O)=O.COC(=O)C(C)C.COC(=O)c1ccccc1.COC(C)=O.CSC.CSC.CSC.CSC.Cc1cnc[nH]1.Cc1cnco1.Cc1cncs1.Cc1cocn1.Cc1cscn1.Cc1ncc[nH]1.Cc1ncco1.Cc1nccs1.Cn1cncn1.c1c[nH]cn1.c1ccncc1.c1ccncc1.c1cncnc1.c1cncnc1.c1cocn1.c1cscn1.c1cscn1.c1cscn1.
What is the InChIKey of cumene;ethane;ethylbenzene;2-ethyl-5-methyl-1,3,4-thiadiazole;3-ethyl-4-methyl-1,2,5-thiadiazole;2-ethyl-1,3,4-thiadiazole;3-ethyl-1,2,5-thiadiazole;1H-imidazole;methane;methyl acetate;N-methylbenzenesulfonamide;methyl benzoate;2-methyl-1H-imidazole;5-methyl-1H-imidazole;N-methylmethanesulfonamide;methyl N-methylcarbamate;methyl 2-methylpropanoate;1-methyl-3-(2-methylsulfanylethyl)urea;2-methyl-1,3-oxazole;4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;N-methylpropane-2-sulfonamide;2-(2-methylpropoxy)pyrimidine;2-(2-methylpropylsulfanyl)pyrimidine;methylsulfanylmethane;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;1,3-oxazole;propane;bis(pyridine);bis(pyrimidine);tris(1,3-thiazole)?
The InChIKey is SMVFAFODFAUKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C8H12N2O.C8H12N2S.C8H8O2.C8H10.C7H9NO2S.C5H12N2OS.2C5H8N2S.2C5H5N.C5H10O2.2C4H6N2S.2C4H6N2.2C4H4N2.C4H11NO2S.3C4H5NO.3C4H5NS.C3H5N3.C3H4N2.C3H7NO2.C3H3NO.3C3H3NS.C3H6O2.13C3H8.C2H7NO2S.4C2H6S.C2H6.2CH4/c1-8(2)9-6-4-3-5-7-9;2*1-7(2)6-11-8-9-4-3-5-10-8;1-10-8(9)7-5-3-2-4-6-7;1-2-8-6-4-3-5-7-8;1-8-11(9,10)7-5-3-2-4-6-7;1-6-5(8)7-3-4-9-2;1-3-5-7-6-4(2)8-5;1-3-5-4(2)6-8-7-5;2*1-2-4-6-5-3-1;1-4(2)5(6)7-3;1-2-4-6-5-3-7-4;1-2-4-3-5-7-6-4;1-4-2-5-3-6-4;1-4-5-2-3-6-4;2*1-2-5-4-6-3-1;1-4(2)8(6,7)5-3;1-4-2-6-3-5-4;1-4-2-5-3-6-4;1-4-5-2-3-6-4;1-4-2-6-3-5-4;1-4-2-5-3-6-4;1-4-5-2-3-6-4;1-6-3-4-2-5-6;1-2-5-3-4-1;1-4-3(5)6-2;4*1-2-5-3-4-1;1-3(4)5-2;13*1-3-2;1-3-6(2,4)5;4*1-3-2;1-2;;/h3-8H,1-2H3;2*3-5,7H,6H2,1-2H3;2-6H,1H3;3-7H,2H2,1H3;2-6,8H,1H3;3-4H2,1-2H3,(H2,6,7,8);2*3H2,1-2H3;2*1-5H;4H,1-3H3;2*3H,2H2,1H3;2*2-3H,1H3,(H,5,6);2*1-4H;4-5H,1-3H3;7*2-3H,1H3;1-3H,(H,4,5);1-2H3,(H,4,5);4*1-3H;1-2H3;13*3H2,1-2H3;3H,1-2H3;4*1-2H3;1-2H3;2*1H4.
What are the key properties of cumene;ethane;ethylbenzene;2-ethyl-5-methyl-1,3,4-thiadiazole;3-ethyl-4-methyl-1,2,5-thiadiazole;2-ethyl-1,3,4-thiadiazole;3-ethyl-1,2,5-thiadiazole;1H-imidazole;methane;methyl acetate;N-methylbenzenesulfonamide;methyl benzoate;2-methyl-1H-imidazole;5-methyl-1H-imidazole;N-methylmethanesulfonamide;methyl N-methylcarbamate;methyl 2-methylpropanoate;1-methyl-3-(2-methylsulfanylethyl)urea;2-methyl-1,3-oxazole;4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;N-methylpropane-2-sulfonamide;2-(2-methylpropoxy)pyrimidine;2-(2-methylpropylsulfanyl)pyrimidine;methylsulfanylmethane;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;1,3-oxazole;propane;bis(pyridine);bis(pyrimidine);tris(1,3-thiazole)?
cumene;ethane;ethylbenzene;2-ethyl-5-methyl-1,3,4-thiadiazole;3-ethyl-4-methyl-1,2,5-thiadiazole;2-ethyl-1,3,4-thiadiazole;3-ethyl-1,2,5-thiadiazole;1H-imidazole;methane;methyl acetate;N-methylbenzenesulfonamide;methyl benzoate;2-methyl-1H-imidazole;5-methyl-1H-imidazole;N-methylmethanesulfonamide;methyl N-methylcarbamate;methyl 2-methylpropanoate;1-methyl-3-(2-methylsulfanylethyl)urea;2-methyl-1,3-oxazole;4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;N-methylpropane-2-sulfonamide;2-(2-methylpropoxy)pyrimidine;2-(2-methylpropylsulfanyl)pyrimidine;methylsulfanylmethane;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;1,3-oxazole;propane;bis(pyridine);bis(pyrimidine);tris(1,3-thiazole) has a molecular weight of 4387.77 g/mol, XLogP of 57.05, 22 rotatable bonds, 9 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;ethane;ethylbenzene;2-ethyl-5-methyl-1,3,4-thiadiazole;3-ethyl-4-methyl-1,2,5-thiadiazole;2-ethyl-1,3,4-thiadiazole;3-ethyl-1,2,5-thiadiazole;1H-imidazole;methane;methyl acetate;N-methylbenzenesulfonamide;methyl benzoate;2-methyl-1H-imidazole;5-methyl-1H-imidazole;N-methylmethanesulfonamide;methyl N-methylcarbamate;methyl 2-methylpropanoate;1-methyl-3-(2-methylsulfanylethyl)urea;2-methyl-1,3-oxazole;4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;N-methylpropane-2-sulfonamide;2-(2-methylpropoxy)pyrimidine;2-(2-methylpropylsulfanyl)pyrimidine;methylsulfanylmethane;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;1,3-oxazole;propane;bis(pyridine);bis(pyrimidine);tris(1,3-thiazole) is sourced from PubChem (CID 160879339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).