5-tert-butyl-N-methyl-1,2,4-thiadiazole-3-carboxamide

C8H13N3OS — CID 139497476

IUPAC5-tert-butyl-N-methyl-1,2,4-thiadiazole-3-carboxamide
SMILESCNC(=O)c1nsc(C(C)(C)C)n1
InChIInChI=1S/C8H13N3OS/c1-8(2,3)7-10-5(11-13-7)6(12)9-4/h1-4H3,(H,9,12)
InChIKeyMDWJXBCBJRAIBT-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.20
Rot. Bonds1

About 5-tert-butyl-N-methyl-1,2,4-thiadiazole-3-carboxamide

5-tert-butyl-N-methyl-1,2,4-thiadiazole-3-carboxamide (PubChem CID 139497476) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is 5-tert-butyl-N-methyl-1,2,4-thiadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-methyl-1,2,4-thiadiazole-3-carboxamide
PubChem CID139497476
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Name5-tert-butyl-N-methyl-1,2,4-thiadiazole-3-carboxamide
SMILESCNC(=O)c1nsc(C(C)(C)C)n1
InChIInChI=1S/C8H13N3OS/c1-8(2,3)7-10-5(11-13-7)6(12)9-4/h1-4H3,(H,9,12)
InChIKeyMDWJXBCBJRAIBT-UHFFFAOYSA-N
XLogP1.20
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-methyl-1,2,4-thiadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-methyl-1,2,4-thiadiazole-3-carboxamide (CID 139497476) is 5-tert-butyl-N-methyl-1,2,4-thiadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-methyl-1,2,4-thiadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-methyl-1,2,4-thiadiazole-3-carboxamide is CNC(=O)c1nsc(C(C)(C)C)n1.
What is the InChIKey of 5-tert-butyl-N-methyl-1,2,4-thiadiazole-3-carboxamide?
The InChIKey is MDWJXBCBJRAIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-8(2,3)7-10-5(11-13-7)6(12)9-4/h1-4H3,(H,9,12).
What are the key properties of 5-tert-butyl-N-methyl-1,2,4-thiadiazole-3-carboxamide?
5-tert-butyl-N-methyl-1,2,4-thiadiazole-3-carboxamide has a molecular weight of 199.28 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-methyl-1,2,4-thiadiazole-3-carboxamide is sourced from PubChem (CID 139497476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).