4-methyl-N-(2-methylbut-3-yn-2-yl)thiadiazole-5-carboxamide

C9H11N3OS — CID 2804291

IUPAC4-methyl-N-(2-methylbut-3-yn-2-yl)thiadiazole-5-carboxamide
SMILESC#CC(C)(C)NC(=O)c1snnc1C
InChIInChI=1S/C9H11N3OS/c1-5-9(3,4)10-8(13)7-6(2)11-12-14-7/h1H,2-4H3,(H,10,13)
InChIKeySCPGRXVCMTYLIR-UHFFFAOYSA-N
MW209.27 g/mol
LogP0.99
Rot. Bonds2

About 4-methyl-N-(2-methylbut-3-yn-2-yl)thiadiazole-5-carboxamide

4-methyl-N-(2-methylbut-3-yn-2-yl)thiadiazole-5-carboxamide (PubChem CID 2804291) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is 4-methyl-N-(2-methylbut-3-yn-2-yl)thiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(2-methylbut-3-yn-2-yl)thiadiazole-5-carboxamide
PubChem CID2804291
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Name4-methyl-N-(2-methylbut-3-yn-2-yl)thiadiazole-5-carboxamide
SMILESC#CC(C)(C)NC(=O)c1snnc1C
InChIInChI=1S/C9H11N3OS/c1-5-9(3,4)10-8(13)7-6(2)11-12-14-7/h1H,2-4H3,(H,10,13)
InChIKeySCPGRXVCMTYLIR-UHFFFAOYSA-N
XLogP0.99
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-methylbut-3-yn-2-yl)thiadiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-(2-methylbut-3-yn-2-yl)thiadiazole-5-carboxamide (CID 2804291) is 4-methyl-N-(2-methylbut-3-yn-2-yl)thiadiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-(2-methylbut-3-yn-2-yl)thiadiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-(2-methylbut-3-yn-2-yl)thiadiazole-5-carboxamide is C#CC(C)(C)NC(=O)c1snnc1C.
What is the InChIKey of 4-methyl-N-(2-methylbut-3-yn-2-yl)thiadiazole-5-carboxamide?
The InChIKey is SCPGRXVCMTYLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS/c1-5-9(3,4)10-8(13)7-6(2)11-12-14-7/h1H,2-4H3,(H,10,13).
What are the key properties of 4-methyl-N-(2-methylbut-3-yn-2-yl)thiadiazole-5-carboxamide?
4-methyl-N-(2-methylbut-3-yn-2-yl)thiadiazole-5-carboxamide has a molecular weight of 209.27 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-methylbut-3-yn-2-yl)thiadiazole-5-carboxamide is sourced from PubChem (CID 2804291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).