N-(3-methyl-2-oxobutyl)-1,2,5-thiadiazole-3-carboxamide

C8H11N3O2S — CID 91648581

IUPACN-(3-methyl-2-oxobutyl)-1,2,5-thiadiazole-3-carboxamide
SMILESCC(C)C(=O)CNC(=O)c1cnsn1
InChIInChI=1S/C8H11N3O2S/c1-5(2)7(12)4-9-8(13)6-3-10-14-11-6/h3,5H,4H2,1-2H3,(H,9,13)
InChIKeyDAIBLINPOURQLF-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.49
Rot. Bonds4

About N-(3-methyl-2-oxobutyl)-1,2,5-thiadiazole-3-carboxamide

N-(3-methyl-2-oxobutyl)-1,2,5-thiadiazole-3-carboxamide (PubChem CID 91648581) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is N-(3-methyl-2-oxobutyl)-1,2,5-thiadiazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-methyl-2-oxobutyl)-1,2,5-thiadiazole-3-carboxamide
PubChem CID91648581
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC NameN-(3-methyl-2-oxobutyl)-1,2,5-thiadiazole-3-carboxamide
SMILESCC(C)C(=O)CNC(=O)c1cnsn1
InChIInChI=1S/C8H11N3O2S/c1-5(2)7(12)4-9-8(13)6-3-10-14-11-6/h3,5H,4H2,1-2H3,(H,9,13)
InChIKeyDAIBLINPOURQLF-UHFFFAOYSA-N
XLogP0.49
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-2-oxobutyl)-1,2,5-thiadiazole-3-carboxamide?
The IUPAC name of N-(3-methyl-2-oxobutyl)-1,2,5-thiadiazole-3-carboxamide (CID 91648581) is N-(3-methyl-2-oxobutyl)-1,2,5-thiadiazole-3-carboxamide.
What is the SMILES notation for N-(3-methyl-2-oxobutyl)-1,2,5-thiadiazole-3-carboxamide?
The canonical SMILES for N-(3-methyl-2-oxobutyl)-1,2,5-thiadiazole-3-carboxamide is CC(C)C(=O)CNC(=O)c1cnsn1.
What is the InChIKey of N-(3-methyl-2-oxobutyl)-1,2,5-thiadiazole-3-carboxamide?
The InChIKey is DAIBLINPOURQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S/c1-5(2)7(12)4-9-8(13)6-3-10-14-11-6/h3,5H,4H2,1-2H3,(H,9,13).
What are the key properties of N-(3-methyl-2-oxobutyl)-1,2,5-thiadiazole-3-carboxamide?
N-(3-methyl-2-oxobutyl)-1,2,5-thiadiazole-3-carboxamide has a molecular weight of 213.26 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-2-oxobutyl)-1,2,5-thiadiazole-3-carboxamide is sourced from PubChem (CID 91648581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).