2,6-dimethoxy-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide

C20H18N6O3S2 — CID 2212659

IUPAC2,6-dimethoxy-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1
InChIInChI=1S/C20H18N6O3S2/c1-11-23-24-20-26(11)25-18(31-20)12-6-4-7-13(10-12)21-19(30)22-17(27)16-14(28-2)8-5-9-15(16)29-3/h4-10H,1-3H3,(H2,21,22,27,30)
InChIKeyGKJDMYLLYALWQQ-UHFFFAOYSA-N
MW454.54 g/mol
LogP3.31
Rot. Bonds5

About 2,6-dimethoxy-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide

2,6-dimethoxy-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide (PubChem CID 2212659) has the molecular formula C20H18N6O3S2 and a molecular weight of 454.54 g/mol. Its IUPAC name is 2,6-dimethoxy-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2,6-dimethoxy-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
PubChem CID2212659
Molecular FormulaC20H18N6O3S2
Molecular Weight454.54 g/mol
Exact Mass454.09
IUPAC Name2,6-dimethoxy-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1
InChIInChI=1S/C20H18N6O3S2/c1-11-23-24-20-26(11)25-18(31-20)12-6-4-7-13(10-12)21-19(30)22-17(27)16-14(28-2)8-5-9-15(16)29-3/h4-10H,1-3H3,(H2,21,22,27,30)
InChIKeyGKJDMYLLYALWQQ-UHFFFAOYSA-N
XLogP3.31
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2,6-dimethoxy-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide (CID 2212659) is 2,6-dimethoxy-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2,6-dimethoxy-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2,6-dimethoxy-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide is COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1.
What is the InChIKey of 2,6-dimethoxy-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is GKJDMYLLYALWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3S2/c1-11-23-24-20-26(11)25-18(31-20)12-6-4-7-13(10-12)21-19(30)22-17(27)16-14(28-2)8-5-9-15(16)29-3/h4-10H,1-3H3,(H2,21,22,27,30).
What are the key properties of 2,6-dimethoxy-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide?
2,6-dimethoxy-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 454.54 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 2212659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).