N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide

C14H14N6OS2 — CID 3878324

IUPACN-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1cc(-c2nn3c(C)nnc3s2)ccc1C
InChIInChI=1S/C14H14N6OS2/c1-7-4-5-10(6-11(7)16-13(22)15-9(3)21)12-19-20-8(2)17-18-14(20)23-12/h4-6H,1-3H3,(H2,15,16,21,22)
InChIKeyNRHRKJODGCHFKB-UHFFFAOYSA-N
MW346.44 g/mol
LogP2.30
Rot. Bonds2

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

N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide (PubChem CID 3878324) has the molecular formula C14H14N6OS2 and a molecular weight of 346.44 g/mol. Its IUPAC name is N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide.

Molecular Properties

Compound NameN-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide
PubChem CID3878324
Molecular FormulaC14H14N6OS2
Molecular Weight346.44 g/mol
Exact Mass346.07
IUPAC NameN-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1cc(-c2nn3c(C)nnc3s2)ccc1C
InChIInChI=1S/C14H14N6OS2/c1-7-4-5-10(6-11(7)16-13(22)15-9(3)21)12-19-20-8(2)17-18-14(20)23-12/h4-6H,1-3H3,(H2,15,16,21,22)
InChIKeyNRHRKJODGCHFKB-UHFFFAOYSA-N
XLogP2.30
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 52.30
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

2-bromo-N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 4019988
3,5-dimethoxy-N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3919858
N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17336078
N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17109869
3,4,5-triethoxy-N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3579087
3,5-dibromo-2-methoxy-N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3628487
5-(3-chlorophenyl)-N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 3306079
5-bromo-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide
CID 1285767
5-bromo-2-chloro-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 39380698
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-(1-adamantyl)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 3158012
4-ethoxy-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 1017646

Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide?
The IUPAC name of N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide (CID 3878324) is N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide.
What is the SMILES notation for N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide?
The canonical SMILES for N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide is CC(=O)NC(=S)Nc1cc(-c2nn3c(C)nnc3s2)ccc1C.
What is the InChIKey of N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide?
The InChIKey is NRHRKJODGCHFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6OS2/c1-7-4-5-10(6-11(7)16-13(22)15-9(3)21)12-19-20-8(2)17-18-14(20)23-12/h4-6H,1-3H3,(H2,15,16,21,22).
What are the key properties of N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide?
N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide has a molecular weight of 346.44 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 3878324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).