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

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

4-bromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]benzamide (PubChem CID 3731495) has the molecular formula C20H17BrN6OS2 and a molecular weight of 501.44 g/mol. Its IUPAC name is 4-bromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name	4-bromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]benzamide
PubChem CID	3731495
Molecular Formula	C20H17BrN6OS2
Molecular Weight	501.44 g/mol
Exact Mass	500.01
IUPAC Name	4-bromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]benzamide
SMILES	CCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(Br)cc4)c3)nn12
InChI	InChI=1S/C20H17BrN6OS2/c1-3-16-24-25-20-27(16)26-18(30-20)13-5-4-11(2)15(10-13)22-19(29)23-17(28)12-6-8-14(21)9-7-12/h4-10H,3H2,1-2H3,(H2,22,23,28,29)
InChIKey	KOJSKOMEHTYRNS-UHFFFAOYSA-N
XLogP	4.61
TPSA	84.21 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.44
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]benzamide?

The IUPAC name of 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) is 4-bromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]benzamide.

What is the SMILES notation for 4-bromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]benzamide?

The canonical SMILES for 4-bromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]benzamide is CCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(Br)cc4)c3)nn12.

What is the InChIKey of 4-bromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]benzamide?

The InChIKey is KOJSKOMEHTYRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN6OS2/c1-3-16-24-25-20-27(16)26-18(30-20)13-5-4-11(2)15(10-13)22-19(29)23-17(28)12-6-8-14(21)9-7-12/h4-10H,3H2,1-2H3,(H2,22,23,28,29).

What are the key properties of 4-bromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]benzamide?

4-bromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]benzamide has a molecular weight of 501.44 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3731495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).