3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-methoxybenzamide

C21H19BrN6O2S2 — CID 17314266

IUPAC3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-methoxybenzamide
SMILESCCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(OC)c(Br)c4)cc3)nn12
InChIInChI=1S/C21H19BrN6O2S2/c1-3-17-25-26-21-28(17)27-19(32-21)13-6-4-12(5-7-13)11-23-20(31)24-18(29)14-8-9-16(30-2)15(22)10-14/h4-10H,3,11H2,1-2H3,(H2,23,24,29,31)
InChIKeyXGYNHUSSAGOJHA-UHFFFAOYSA-N
MW531.46 g/mol
LogP3.99
Rot. Bonds6

About 3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-methoxybenzamide

3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-methoxybenzamide (PubChem CID 17314266) has the molecular formula C21H19BrN6O2S2 and a molecular weight of 531.46 g/mol. Its IUPAC name is 3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-methoxybenzamide
PubChem CID17314266
Molecular FormulaC21H19BrN6O2S2
Molecular Weight531.46 g/mol
Exact Mass530.02
IUPAC Name3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-methoxybenzamide
SMILESCCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(OC)c(Br)c4)cc3)nn12
InChIInChI=1S/C21H19BrN6O2S2/c1-3-17-25-26-21-28(17)27-19(32-21)13-6-4-12(5-7-13)11-23-20(31)24-18(29)14-8-9-16(30-2)15(22)10-14/h4-10H,3,11H2,1-2H3,(H2,23,24,29,31)
InChIKeyXGYNHUSSAGOJHA-UHFFFAOYSA-N
XLogP3.99
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.46
LogP ≤ 53.99
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

N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3,4-dimethoxybenzamide
CID 17112144
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
3-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-methylbenzamide
CID 17102954
3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 25239428
5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 5034588
N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-1-benzofuran-2-carboxamide
CID 17103122
5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide
CID 17114051
N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17314895
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
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-3,4-dimethylbenzamide
CID 17176814
5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]furan-2-carboxamide
CID 17176890
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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-methoxybenzamide (CID 17314266) is 3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-methoxybenzamide is CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(OC)c(Br)c4)cc3)nn12.
What is the InChIKey of 3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-methoxybenzamide?
The InChIKey is XGYNHUSSAGOJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN6O2S2/c1-3-17-25-26-21-28(17)27-19(32-21)13-6-4-12(5-7-13)11-23-20(31)24-18(29)14-8-9-16(30-2)15(22)10-14/h4-10H,3,11H2,1-2H3,(H2,23,24,29,31).
What are the key properties of 3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-methoxybenzamide?
3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-methoxybenzamide has a molecular weight of 531.46 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 17314266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).