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

C21H20N6OS2 — CID 17334183

IUPACN-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3,4-dimethylbenzamide
SMILESCCc1nnc2sc(-c3cccc(NC(=S)NC(=O)c4ccc(C)c(C)c4)c3)nn12
InChIInChI=1S/C21H20N6OS2/c1-4-17-24-25-21-27(17)26-19(30-21)15-6-5-7-16(11-15)22-20(29)23-18(28)14-9-8-12(2)13(3)10-14/h5-11H,4H2,1-3H3,(H2,22,23,28,29)
InChIKeyABBXFOHDNGDUCA-UHFFFAOYSA-N
MW436.57 g/mol
LogP4.16
Rot. Bonds4

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

N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3,4-dimethylbenzamide (PubChem CID 17334183) has the molecular formula C21H20N6OS2 and a molecular weight of 436.57 g/mol. Its IUPAC name is N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3,4-dimethylbenzamide
PubChem CID17334183
Molecular FormulaC21H20N6OS2
Molecular Weight436.57 g/mol
Exact Mass436.11
IUPAC NameN-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3,4-dimethylbenzamide
SMILESCCc1nnc2sc(-c3cccc(NC(=S)NC(=O)c4ccc(C)c(C)c4)c3)nn12
InChIInChI=1S/C21H20N6OS2/c1-4-17-24-25-21-27(17)26-19(30-21)15-6-5-7-16(11-15)22-20(29)23-18(28)14-9-8-12(2)13(3)10-14/h5-11H,4H2,1-3H3,(H2,22,23,28,29)
InChIKeyABBXFOHDNGDUCA-UHFFFAOYSA-N
XLogP4.16
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 17334307
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-3,4-dimethylbenzamide
CID 3812987
N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-methylbenzamide
CID 17335099
N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17334330
3-bromo-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3285351
3,5-dichloro-N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17334559
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-3,4-dimethylbenzamide
CID 17176814
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-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-3-iodobenzamide
CID 17314245
N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-4-iodobenzamide
CID 17314236
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
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

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3,4-dimethylbenzamide (CID 17334183) is N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3,4-dimethylbenzamide is CCc1nnc2sc(-c3cccc(NC(=S)NC(=O)c4ccc(C)c(C)c4)c3)nn12.
What is the InChIKey of N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3,4-dimethylbenzamide?
The InChIKey is ABBXFOHDNGDUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6OS2/c1-4-17-24-25-21-27(17)26-19(30-21)15-6-5-7-16(11-15)22-20(29)23-18(28)14-9-8-12(2)13(3)10-14/h5-11H,4H2,1-3H3,(H2,22,23,28,29).
What are the key properties of N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3,4-dimethylbenzamide?
N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3,4-dimethylbenzamide has a molecular weight of 436.57 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 17334183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).