di(imidazol-1-yl)methanethione;5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-amine;5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-amine;4-(trifluoromethyl)benzene-1,2-diamine;trihydrochloride

C46H49Cl3F6N22S3 — CID 158501587

IUPACdi(imidazol-1-yl)methanethione;5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-amine;5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-amine;4-(trifluoromethyl)benzene-1,2-diamine;trihydrochloride
SMILESCCn1ncc2ncnc(NCCc3cnc(N)s3)c21.CCn1ncc2ncnc(NCCc3cnc(Nc4nc5ccc(C(F)(F)F)cc5[nH]4)s3)c21.Cl.Cl.Cl.Nc1ccc(C(F)(F)F)cc1N.S=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C20H18F3N9S.C12H15N7S.C7H7F3N2.C7H6N4S.3ClH/c1-2-32-16-15(9-28-32)26-10-27-17(16)24-6-5-12-8-25-19(33-12)31-18-29-13-4-3-11(20(21,22)23)7-14(13)30-18;1-2-19-10-9(6-18-19)16-7-17-11(10)14-4-3-8-5-15-12(13)20-8;8-7(9,10)4-1-2-5(11)6(12)3-4;12-7(10-3-1-8-5-10)11-4-2-9-6-11;;;/h3-4,7-10H,2,5-6H2,1H3,(H,24,26,27)(H2,25,29,30,31);5-7H,2-4H2,1H3,(H2,13,15)(H,14,16,17);1-3H,11-12H2;1-6H;3*1H
InChIKeyWPVBTLLKNZOBQK-UHFFFAOYSA-N
MW1226.60 g/mol
LogP10.03
Rot. Bonds12

About di(imidazol-1-yl)methanethione;5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-amine;5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-amine;4-(trifluoromethyl)benzene-1,2-diamine;trihydrochloride

di(imidazol-1-yl)methanethione;5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-amine;5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-amine;4-(trifluoromethyl)benzene-1,2-diamine;trihydrochloride (PubChem CID 158501587) has the molecular formula C46H49Cl3F6N22S3 and a molecular weight of 1226.60 g/mol. Its IUPAC name is di(imidazol-1-yl)methanethione;5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-amine;5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-amine;4-(trifluoromethyl)benzene-1,2-diamine;trihydrochloride.

Molecular Properties

Compound Namedi(imidazol-1-yl)methanethione;5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-amine;5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-amine;4-(trifluoromethyl)benzene-1,2-diamine;trihydrochloride
PubChem CID158501587
Molecular FormulaC46H49Cl3F6N22S3
Molecular Weight1226.60 g/mol
Exact Mass1224.26
IUPAC Namedi(imidazol-1-yl)methanethione;5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-amine;5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-amine;4-(trifluoromethyl)benzene-1,2-diamine;trihydrochloride
SMILESCCn1ncc2ncnc(NCCc3cnc(N)s3)c21.CCn1ncc2ncnc(NCCc3cnc(Nc4nc5ccc(C(F)(F)F)cc5[nH]4)s3)c21.Cl.Cl.Cl.Nc1ccc(C(F)(F)F)cc1N.S=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C20H18F3N9S.C12H15N7S.C7H7F3N2.C7H6N4S.3ClH/c1-2-32-16-15(9-28-32)26-10-27-17(16)24-6-5-12-8-25-19(33-12)31-18-29-13-4-3-11(20(21,22)23)7-14(13)30-18;1-2-19-10-9(6-18-19)16-7-17-11(10)14-4-3-8-5-15-12(13)20-8;8-7(9,10)4-1-2-5(11)6(12)3-4;12-7(10-3-1-8-5-10)11-4-2-9-6-11;;;/h3-4,7-10H,2,5-6H2,1H3,(H,24,26,27)(H2,25,29,30,31);5-7H,2-4H2,1H3,(H2,13,15)(H,14,16,17);1-3H,11-12H2;1-6H;3*1H
InChIKeyWPVBTLLKNZOBQK-UHFFFAOYSA-N
XLogP10.03
TPSA291.45 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001226.60
LogP ≤ 510.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze di(imidazol-1-yl)methanethione;5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-amine;5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-amine;4-(trifluoromethyl)benzene-1,2-diamine;trihydrochloride with MolForge

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Related Compounds

1-[(2R)-2-methyl-4-[4-[6-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-pyrazol-1-ylethanone
CID 89726596
5-[2-[(1-ethylpyrazolo[4,3-d]pyrimidin-7-yl)amino]ethyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-amine
CID 88954319
1-[2-methyl-4-[4-[6-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-pyrazol-1-ylethanone
CID 89726629
N-cyclohexyl-6-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-amine
CID 126761103
1-[(2R)-2-methyl-2-[4-[6-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-pyrazol-1-ylethanone
CID 145617020
4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-2-piperidin-4-yl-1,3-benzothiazole;6-(2-methyl-3H-benzimidazol-5-yl)-2-piperidin-4-yl-1,3-benzothiazole;N-methyl-6-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-benzothiazol-2-amine
CID 158248038
6-[5-bromo-4-(trifluoromethyl)-1H-benzimidazol-2-yl]-N-ethyl-4-[1-methyl-2-[2-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-pyridinyl]amino]ethyl]-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-2-ium-5-yl]pyridin-2-amine
CID 166557420
3-[2-(1-Ethyl-6-fluorobenzimidazol-5-yl)ethynyl]-1-pyrrolidin-3-yl-7-(1,3-thiazol-4-yl)pyrazolo[4,5-c]pyridin-4-amine
CID 176080137
3-[4-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1,6-dihydropyrazolo[5,4-b]pyridin-7-yl]-5-methylthiophen-2-yl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-1H-pyrazolo[5,4-b]pyridine
CID 162602276
3-(2-benzyl-3H-benzimidazol-5-yl)-1-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 68461027
6-[3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-phenylimidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine;6-[3-(2-imidazol-1-ylethyl)-5-phenylimidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine
CID 69719229
3-[6-[[[2-[3-(dimethylamino)phenyl]-1,6-dimethylbenzimidazol-5-yl]-(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]-(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-5-methyl-1H-benzimidazol-2-yl]-N,N-dimethylaniline
CID 137001219

Frequently Asked Questions

What is the IUPAC name of di(imidazol-1-yl)methanethione;5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-amine;5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-amine;4-(trifluoromethyl)benzene-1,2-diamine;trihydrochloride?
The IUPAC name of di(imidazol-1-yl)methanethione;5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-amine;5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-amine;4-(trifluoromethyl)benzene-1,2-diamine;trihydrochloride (CID 158501587) is di(imidazol-1-yl)methanethione;5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-amine;5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-amine;4-(trifluoromethyl)benzene-1,2-diamine;trihydrochloride.
What is the SMILES notation for di(imidazol-1-yl)methanethione;5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-amine;5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-amine;4-(trifluoromethyl)benzene-1,2-diamine;trihydrochloride?
The canonical SMILES for di(imidazol-1-yl)methanethione;5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-amine;5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-amine;4-(trifluoromethyl)benzene-1,2-diamine;trihydrochloride is CCn1ncc2ncnc(NCCc3cnc(N)s3)c21.CCn1ncc2ncnc(NCCc3cnc(Nc4nc5ccc(C(F)(F)F)cc5[nH]4)s3)c21.Cl.Cl.Cl.Nc1ccc(C(F)(F)F)cc1N.S=C(n1ccnc1)n1ccnc1.
What is the InChIKey of di(imidazol-1-yl)methanethione;5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-amine;5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-amine;4-(trifluoromethyl)benzene-1,2-diamine;trihydrochloride?
The InChIKey is WPVBTLLKNZOBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N9S.C12H15N7S.C7H7F3N2.C7H6N4S.3ClH/c1-2-32-16-15(9-28-32)26-10-27-17(16)24-6-5-12-8-25-19(33-12)31-18-29-13-4-3-11(20(21,22)23)7-14(13)30-18;1-2-19-10-9(6-18-19)16-7-17-11(10)14-4-3-8-5-15-12(13)20-8;8-7(9,10)4-1-2-5(11)6(12)3-4;12-7(10-3-1-8-5-10)11-4-2-9-6-11;;;/h3-4,7-10H,2,5-6H2,1H3,(H,24,26,27)(H2,25,29,30,31);5-7H,2-4H2,1H3,(H2,13,15)(H,14,16,17);1-3H,11-12H2;1-6H;3*1H.
What are the key properties of di(imidazol-1-yl)methanethione;5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-amine;5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-amine;4-(trifluoromethyl)benzene-1,2-diamine;trihydrochloride?
di(imidazol-1-yl)methanethione;5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-amine;5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-amine;4-(trifluoromethyl)benzene-1,2-diamine;trihydrochloride has a molecular weight of 1226.60 g/mol, XLogP of 10.03, 12 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for di(imidazol-1-yl)methanethione;5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-amine;5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-amine;4-(trifluoromethyl)benzene-1,2-diamine;trihydrochloride is sourced from PubChem (CID 158501587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).