acetohydrazide;3-bromo-2-fluorobenzamide;3-bromo-2-fluorobenzenecarbothioamide;bis(3-(3-bromo-2-fluorophenyl)-1,5-dimethyl-1,2,4-triazole);3-(3-bromo-2-fluorophenyl)-5-methyl-1H-1,2,4-triazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 3-bromo-2-fluorobenzenecarboximidothioate

C76H70BBr6F6N17O6S2 — CID 162185249

IUPACacetohydrazide;3-bromo-2-fluorobenzamide;3-bromo-2-fluorobenzenecarbothioamide;bis(3-(3-bromo-2-fluorophenyl)-1,5-dimethyl-1,2,4-triazole);3-(3-bromo-2-fluorophenyl)-5-methyl-1H-1,2,4-triazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 3-bromo-2-fluorobenzenecarboximidothioate
SMILESCC(=O)NN.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.Cc1nc(-c2cccc(Br)c2F)n[nH]1.Cc1nc(-c2cccc(Br)c2F)nn1C.Cc1nc(-c2cccc(Br)c2F)nn1C.NC(=O)c1cccc(Br)c1F.NC(=S)c1cccc(Br)c1F.[H]/N=C(\SC)c1cccc(Br)c1F
InChIInChI=1S/C23H22BN3O4.2C10H9BrFN3.C9H7BrFN3.C8H7BrFNS.C7H5BrFNO.C7H5BrFNS.C2H6N2O/c1-31-23(28)19-13-25-22(21-18(19)12-20(26-21)24(29)30)27(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17;2*1-6-13-10(14-15(6)2)7-4-3-5-8(11)9(7)12;1-5-12-9(14-13-5)6-3-2-4-7(10)8(6)11;1-12-8(11)5-3-2-4-6(9)7(5)10;2*8-5-3-1-2-4(6(5)9)7(10)11;1-2(5)4-3/h2-13,26,29-30H,14-15H2,1H3;2*3-5H,1-2H3;2-4H,1H3,(H,12,13,14);2-4,11H,1H3;2*1-3H,(H2,10,11);3H2,1H3,(H,4,5)/b;;;;11-8-;;;
InChIKeyZPONDAFCDFICHY-QGXKMOPKSA-N
MW1985.87 g/mol
LogP16.48
Rot. Bonds13

About acetohydrazide;3-bromo-2-fluorobenzamide;3-bromo-2-fluorobenzenecarbothioamide;bis(3-(3-bromo-2-fluorophenyl)-1,5-dimethyl-1,2,4-triazole);3-(3-bromo-2-fluorophenyl)-5-methyl-1H-1,2,4-triazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 3-bromo-2-fluorobenzenecarboximidothioate

acetohydrazide;3-bromo-2-fluorobenzamide;3-bromo-2-fluorobenzenecarbothioamide;bis(3-(3-bromo-2-fluorophenyl)-1,5-dimethyl-1,2,4-triazole);3-(3-bromo-2-fluorophenyl)-5-methyl-1H-1,2,4-triazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 3-bromo-2-fluorobenzenecarboximidothioate (PubChem CID 162185249) has the molecular formula C76H70BBr6F6N17O6S2 and a molecular weight of 1985.87 g/mol. Its IUPAC name is acetohydrazide;3-bromo-2-fluorobenzamide;3-bromo-2-fluorobenzenecarbothioamide;bis(3-(3-bromo-2-fluorophenyl)-1,5-dimethyl-1,2,4-triazole);3-(3-bromo-2-fluorophenyl)-5-methyl-1H-1,2,4-triazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 3-bromo-2-fluorobenzenecarboximidothioate.

Molecular Properties

Compound Nameacetohydrazide;3-bromo-2-fluorobenzamide;3-bromo-2-fluorobenzenecarbothioamide;bis(3-(3-bromo-2-fluorophenyl)-1,5-dimethyl-1,2,4-triazole);3-(3-bromo-2-fluorophenyl)-5-methyl-1H-1,2,4-triazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 3-bromo-2-fluorobenzenecarboximidothioate
PubChem CID162185249
Molecular FormulaC76H70BBr6F6N17O6S2
Molecular Weight1985.87 g/mol
Exact Mass1979.02
IUPAC Nameacetohydrazide;3-bromo-2-fluorobenzamide;3-bromo-2-fluorobenzenecarbothioamide;bis(3-(3-bromo-2-fluorophenyl)-1,5-dimethyl-1,2,4-triazole);3-(3-bromo-2-fluorophenyl)-5-methyl-1H-1,2,4-triazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 3-bromo-2-fluorobenzenecarboximidothioate
SMILESCC(=O)NN.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.Cc1nc(-c2cccc(Br)c2F)n[nH]1.Cc1nc(-c2cccc(Br)c2F)nn1C.Cc1nc(-c2cccc(Br)c2F)nn1C.NC(=O)c1cccc(Br)c1F.NC(=S)c1cccc(Br)c1F.[H]/N=C(\SC)c1cccc(Br)c1F
InChIInChI=1S/C23H22BN3O4.2C10H9BrFN3.C9H7BrFN3.C8H7BrFNS.C7H5BrFNO.C7H5BrFNS.C2H6N2O/c1-31-23(28)19-13-25-22(21-18(19)12-20(26-21)24(29)30)27(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17;2*1-6-13-10(14-15(6)2)7-4-3-5-8(11)9(7)12;1-5-12-9(14-13-5)6-3-2-4-7(10)8(6)11;1-12-8(11)5-3-2-4-6(9)7(5)10;2*8-5-3-1-2-4(6(5)9)7(10)11;1-2(5)4-3/h2-13,26,29-30H,14-15H2,1H3;2*3-5H,1-2H3;2-4H,1H3,(H,12,13,14);2-4,11H,1H3;2*1-3H,(H2,10,11);3H2,1H3,(H,4,5)/b;;;;11-8-;;;
InChIKeyZPONDAFCDFICHY-QGXKMOPKSA-N
XLogP16.48
TPSA349.75 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001985.87
LogP ≤ 516.48
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze acetohydrazide;3-bromo-2-fluorobenzamide;3-bromo-2-fluorobenzenecarbothioamide;bis(3-(3-bromo-2-fluorophenyl)-1,5-dimethyl-1,2,4-triazole);3-(3-bromo-2-fluorophenyl)-5-methyl-1H-1,2,4-triazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 3-bromo-2-fluorobenzenecarboximidothioate with MolForge

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Related Compounds

3-bromo-2-fluorobenzamide;3-bromo-2-fluorobenzoic acid;3-(3-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazole;5-(3-bromo-2-fluorophenyl)-1H-1,2,4-triazole;1,1-dimethoxy-N,N-dimethylmethanamine;bis(3-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methyl-1,2,4-triazole);methane;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate
CID 159366623
1-aminobutane-2-thione;4-bromo-3-fluorobenzoyl chloride;bis(3-(4-bromo-3-fluorophenyl)-4-methyl-1,2,4-triazole);3-(4-bromo-3-fluorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione;1-[2-(4-bromo-3-fluorophenyl)-2-oxoethyl]-3-methylthiourea;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 7-(dibenzylamino)-2-[2-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
CID 160346262
acetohydrazide;3-bromobenzamide;3-bromobenzenecarbothioamide;3-(3-bromophenyl)-1,5-dimethyl-1,2,4-triazole;3-(3-bromophenyl)-5-methyl-1H-1,2,4-triazole;bis(1,5-dimethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 3-bromobenzenecarboximidothioate
CID 161790319
4-bromo-3-fluoroaniline;(4-bromo-3-fluorophenyl)hydrazine;(4E)-4-[(4-bromo-3-fluorophenyl)hydrazinylidene]butan-2-one;bis(1-(4-bromo-3-fluorophenyl)-5-methyl-1,2,4-triazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;N-(dimethylaminomethylidene)acetamide;ethane;methyl 7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
CID 172962497
4-bromo-3-fluoroaniline;(4-bromo-3-fluorophenyl)hydrazine;(4E)-4-[(4-bromo-3-fluorophenyl)hydrazinylidene]butan-2-one;bis(1-(4-bromo-3-fluorophenyl)-5-methyl-1,2,4-triazole);[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;N-(dimethylaminomethylidene)acetamide;methyl 7-(dibenzylamino)-2-[2-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
CID 172984306

Frequently Asked Questions

What is the IUPAC name of acetohydrazide;3-bromo-2-fluorobenzamide;3-bromo-2-fluorobenzenecarbothioamide;bis(3-(3-bromo-2-fluorophenyl)-1,5-dimethyl-1,2,4-triazole);3-(3-bromo-2-fluorophenyl)-5-methyl-1H-1,2,4-triazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 3-bromo-2-fluorobenzenecarboximidothioate?
The IUPAC name of acetohydrazide;3-bromo-2-fluorobenzamide;3-bromo-2-fluorobenzenecarbothioamide;bis(3-(3-bromo-2-fluorophenyl)-1,5-dimethyl-1,2,4-triazole);3-(3-bromo-2-fluorophenyl)-5-methyl-1H-1,2,4-triazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 3-bromo-2-fluorobenzenecarboximidothioate (CID 162185249) is acetohydrazide;3-bromo-2-fluorobenzamide;3-bromo-2-fluorobenzenecarbothioamide;bis(3-(3-bromo-2-fluorophenyl)-1,5-dimethyl-1,2,4-triazole);3-(3-bromo-2-fluorophenyl)-5-methyl-1H-1,2,4-triazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 3-bromo-2-fluorobenzenecarboximidothioate.
What is the SMILES notation for acetohydrazide;3-bromo-2-fluorobenzamide;3-bromo-2-fluorobenzenecarbothioamide;bis(3-(3-bromo-2-fluorophenyl)-1,5-dimethyl-1,2,4-triazole);3-(3-bromo-2-fluorophenyl)-5-methyl-1H-1,2,4-triazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 3-bromo-2-fluorobenzenecarboximidothioate?
The canonical SMILES for acetohydrazide;3-bromo-2-fluorobenzamide;3-bromo-2-fluorobenzenecarbothioamide;bis(3-(3-bromo-2-fluorophenyl)-1,5-dimethyl-1,2,4-triazole);3-(3-bromo-2-fluorophenyl)-5-methyl-1H-1,2,4-triazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 3-bromo-2-fluorobenzenecarboximidothioate is CC(=O)NN.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(B(O)O)cc12.Cc1nc(-c2cccc(Br)c2F)n[nH]1.Cc1nc(-c2cccc(Br)c2F)nn1C.Cc1nc(-c2cccc(Br)c2F)nn1C.NC(=O)c1cccc(Br)c1F.NC(=S)c1cccc(Br)c1F.[H]/N=C(\SC)c1cccc(Br)c1F.
What is the InChIKey of acetohydrazide;3-bromo-2-fluorobenzamide;3-bromo-2-fluorobenzenecarbothioamide;bis(3-(3-bromo-2-fluorophenyl)-1,5-dimethyl-1,2,4-triazole);3-(3-bromo-2-fluorophenyl)-5-methyl-1H-1,2,4-triazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 3-bromo-2-fluorobenzenecarboximidothioate?
The InChIKey is ZPONDAFCDFICHY-QGXKMOPKSA-N. The full InChI is InChI=1S/C23H22BN3O4.2C10H9BrFN3.C9H7BrFN3.C8H7BrFNS.C7H5BrFNO.C7H5BrFNS.C2H6N2O/c1-31-23(28)19-13-25-22(21-18(19)12-20(26-21)24(29)30)27(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17;2*1-6-13-10(14-15(6)2)7-4-3-5-8(11)9(7)12;1-5-12-9(14-13-5)6-3-2-4-7(10)8(6)11;1-12-8(11)5-3-2-4-6(9)7(5)10;2*8-5-3-1-2-4(6(5)9)7(10)11;1-2(5)4-3/h2-13,26,29-30H,14-15H2,1H3;2*3-5H,1-2H3;2-4H,1H3,(H,12,13,14);2-4,11H,1H3;2*1-3H,(H2,10,11);3H2,1H3,(H,4,5)/b;;;;11-8-;;;.
What are the key properties of acetohydrazide;3-bromo-2-fluorobenzamide;3-bromo-2-fluorobenzenecarbothioamide;bis(3-(3-bromo-2-fluorophenyl)-1,5-dimethyl-1,2,4-triazole);3-(3-bromo-2-fluorophenyl)-5-methyl-1H-1,2,4-triazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 3-bromo-2-fluorobenzenecarboximidothioate?
acetohydrazide;3-bromo-2-fluorobenzamide;3-bromo-2-fluorobenzenecarbothioamide;bis(3-(3-bromo-2-fluorophenyl)-1,5-dimethyl-1,2,4-triazole);3-(3-bromo-2-fluorophenyl)-5-methyl-1H-1,2,4-triazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 3-bromo-2-fluorobenzenecarboximidothioate has a molecular weight of 1985.87 g/mol, XLogP of 16.48, 13 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for acetohydrazide;3-bromo-2-fluorobenzamide;3-bromo-2-fluorobenzenecarbothioamide;bis(3-(3-bromo-2-fluorophenyl)-1,5-dimethyl-1,2,4-triazole);3-(3-bromo-2-fluorophenyl)-5-methyl-1H-1,2,4-triazole;[7-(dibenzylamino)-4-methoxycarbonyl-1H-pyrrolo[2,3-c]pyridin-2-yl]boronic acid;methyl 3-bromo-2-fluorobenzenecarboximidothioate is sourced from PubChem (CID 162185249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).