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

C22H22N6O2S2 — CID 3737257

IUPACN-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
SMILESCCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)COc4ccccc4C)c3)nn12
InChIInChI=1S/C22H22N6O2S2/c1-4-18-25-26-22-28(18)27-20(32-22)15-10-9-13(2)16(11-15)23-21(31)24-19(29)12-30-17-8-6-5-7-14(17)3/h5-11H,4,12H2,1-3H3,(H2,23,24,29,31)
InChIKeyOYWRUBNMOSWHAC-UHFFFAOYSA-N
MW466.59 g/mol
LogP3.92
Rot. Bonds6

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

N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide (PubChem CID 3737257) has the molecular formula C22H22N6O2S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
PubChem CID3737257
Molecular FormulaC22H22N6O2S2
Molecular Weight466.59 g/mol
Exact Mass466.12
IUPAC NameN-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
SMILESCCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)COc4ccccc4C)c3)nn12
InChIInChI=1S/C22H22N6O2S2/c1-4-18-25-26-22-28(18)27-20(32-22)15-10-9-13(2)16(11-15)23-21(31)24-19(29)12-30-17-8-6-5-7-14(17)3/h5-11H,4,12H2,1-3H3,(H2,23,24,29,31)
InChIKeyOYWRUBNMOSWHAC-UHFFFAOYSA-N
XLogP3.92
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.92
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

2-(2,4-dimethylphenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]acetamide
CID 17176961
2-(4-bromophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide
CID 3536989
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]benzamide
CID 5025406
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
2-(4-tert-butylphenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide
CID 2977078
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
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-3-methylbutanamide
CID 5002824
2-(2,3-dimethylphenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 4013795
3,5-dibromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-2-methoxybenzamide
CID 3378043
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-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(2,3-dimethylphenoxy)acetamide
CID 4288723
5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-2-methoxybenzamide
CID 3878223

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide?
The IUPAC name of N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide (CID 3737257) is N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide.
What is the SMILES notation for N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide?
The canonical SMILES for N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide is CCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)COc4ccccc4C)c3)nn12.
What is the InChIKey of N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide?
The InChIKey is OYWRUBNMOSWHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S2/c1-4-18-25-26-22-28(18)27-20(32-22)15-10-9-13(2)16(11-15)23-21(31)24-19(29)12-30-17-8-6-5-7-14(17)3/h5-11H,4,12H2,1-3H3,(H2,23,24,29,31).
What are the key properties of N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide?
N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide has a molecular weight of 466.59 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide is sourced from PubChem (CID 3737257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).