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

C19H16N6O2S2 — CID 4238649

IUPACN-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-phenoxyacetamide
SMILESCc1nnc2sc(-c3cccc(NC(=S)NC(=O)COc4ccccc4)c3)nn12
InChIInChI=1S/C19H16N6O2S2/c1-12-22-23-19-25(12)24-17(29-19)13-6-5-7-14(10-13)20-18(28)21-16(26)11-27-15-8-3-2-4-9-15/h2-10H,11H2,1H3,(H2,20,21,26,28)
InChIKeySKQQHPXNDYEITH-UHFFFAOYSA-N
MW424.51 g/mol
LogP3.05
Rot. Bonds5

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

N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-phenoxyacetamide (PubChem CID 4238649) has the molecular formula C19H16N6O2S2 and a molecular weight of 424.51 g/mol. Its IUPAC name is N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-phenoxyacetamide
PubChem CID4238649
Molecular FormulaC19H16N6O2S2
Molecular Weight424.51 g/mol
Exact Mass424.08
IUPAC NameN-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-phenoxyacetamide
SMILESCc1nnc2sc(-c3cccc(NC(=S)NC(=O)COc4ccccc4)c3)nn12
InChIInChI=1S/C19H16N6O2S2/c1-12-22-23-19-25(12)24-17(29-19)13-6-5-7-14(10-13)20-18(28)21-16(26)11-27-15-8-3-2-4-9-15/h2-10H,11H2,1H3,(H2,20,21,26,28)
InChIKeySKQQHPXNDYEITH-UHFFFAOYSA-N
XLogP3.05
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.05
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-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
CID 953590
4-ethoxy-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 1017641
3-bromo-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3285351
2-(2,4-dichlorophenoxy)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 5014969
N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide
CID 769592
(E)-3-(4-chlorophenyl)-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]prop-2-enamide
CID 17109864
5-bromo-2-chloro-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3932323
N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(3-methylphenoxy)acetamide
CID 5032045
2,2,2-trifluoro-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 17334942
2-methoxy-3-methyl-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3612421
N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]butanamide
CID 3901180
N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 17334307

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-phenoxyacetamide?
The IUPAC name of N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-phenoxyacetamide (CID 4238649) is N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-phenoxyacetamide?
The canonical SMILES for N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-phenoxyacetamide is Cc1nnc2sc(-c3cccc(NC(=S)NC(=O)COc4ccccc4)c3)nn12.
What is the InChIKey of N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-phenoxyacetamide?
The InChIKey is SKQQHPXNDYEITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2S2/c1-12-22-23-19-25(12)24-17(29-19)13-6-5-7-14(10-13)20-18(28)21-16(26)11-27-15-8-3-2-4-9-15/h2-10H,11H2,1H3,(H2,20,21,26,28).
What are the key properties of N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-phenoxyacetamide?
N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-phenoxyacetamide has a molecular weight of 424.51 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-phenoxyacetamide is sourced from PubChem (CID 4238649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).