3,5-dibromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-2-methoxybenzamide

C21H18Br2N6O2S2 — CID 3378043

IUPAC3,5-dibromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-2-methoxybenzamide
SMILESCCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)c4cc(Br)cc(Br)c4OC)c3)nn12
InChIInChI=1S/C21H18Br2N6O2S2/c1-4-16-26-27-21-29(16)28-19(33-21)11-6-5-10(2)15(7-11)24-20(32)25-18(30)13-8-12(22)9-14(23)17(13)31-3/h5-9H,4H2,1-3H3,(H2,24,25,30,32)
InChIKeyROLZMGMYTOKTHO-UHFFFAOYSA-N
MW610.36 g/mol
LogP5.38
Rot. Bonds5

About 3,5-dibromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-2-methoxybenzamide

3,5-dibromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-2-methoxybenzamide (PubChem CID 3378043) has the molecular formula C21H18Br2N6O2S2 and a molecular weight of 610.36 g/mol. Its IUPAC name is 3,5-dibromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound Name3,5-dibromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-2-methoxybenzamide
PubChem CID3378043
Molecular FormulaC21H18Br2N6O2S2
Molecular Weight610.36 g/mol
Exact Mass607.93
IUPAC Name3,5-dibromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-2-methoxybenzamide
SMILESCCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)c4cc(Br)cc(Br)c4OC)c3)nn12
InChIInChI=1S/C21H18Br2N6O2S2/c1-4-16-26-27-21-29(16)28-19(33-21)11-6-5-10(2)15(7-11)24-20(32)25-18(30)13-8-12(22)9-14(23)17(13)31-3/h5-9H,4H2,1-3H3,(H2,24,25,30,32)
InChIKeyROLZMGMYTOKTHO-UHFFFAOYSA-N
XLogP5.38
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.36
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,5-dibromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-2-methoxybenzamide
CID 3911827
3,5-dibromo-2-methoxy-N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3628487
4-bromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 3731495
5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-2-methoxybenzamide
CID 3878223
4-ethyl-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 3738895
3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide
CID 17314269
5-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17314369
2-bromo-N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 4019988
N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide
CID 17103010
2-(4-bromophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide
CID 3536989
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]benzamide
CID 5025406
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-3,4-dimethylbenzamide
CID 3812987

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-2-methoxybenzamide?
The IUPAC name of 3,5-dibromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-2-methoxybenzamide (CID 3378043) is 3,5-dibromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for 3,5-dibromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for 3,5-dibromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-2-methoxybenzamide is CCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)c4cc(Br)cc(Br)c4OC)c3)nn12.
What is the InChIKey of 3,5-dibromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-2-methoxybenzamide?
The InChIKey is ROLZMGMYTOKTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Br2N6O2S2/c1-4-16-26-27-21-29(16)28-19(33-21)11-6-5-10(2)15(7-11)24-20(32)25-18(30)13-8-12(22)9-14(23)17(13)31-3/h5-9H,4H2,1-3H3,(H2,24,25,30,32).
What are the key properties of 3,5-dibromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-2-methoxybenzamide?
3,5-dibromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-2-methoxybenzamide has a molecular weight of 610.36 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 3378043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).