tert-butyl 3-methyl-1,2,4-thiadiazole-5-carboximidate

C8H13N3OS — CID 176669134

IUPACtert-butyl 3-methyl-1,2,4-thiadiazole-5-carboximidate
SMILES[H]/N=C(\OC(C)(C)C)c1nc(C)ns1
InChIInChI=1S/C8H13N3OS/c1-5-10-7(13-11-5)6(9)12-8(2,3)4/h9H,1-4H3/b9-6-
InChIKeyYUUPGTMLPRWFNU-TWGQIWQCSA-N
MW199.28 g/mol
LogP1.99
Rot. Bonds1

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

tert-butyl 3-methyl-1,2,4-thiadiazole-5-carboximidate (PubChem CID 176669134) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is tert-butyl 3-methyl-1,2,4-thiadiazole-5-carboximidate.

Molecular Properties

Compound Nametert-butyl 3-methyl-1,2,4-thiadiazole-5-carboximidate
PubChem CID176669134
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Nametert-butyl 3-methyl-1,2,4-thiadiazole-5-carboximidate
SMILES[H]/N=C(\OC(C)(C)C)c1nc(C)ns1
InChIInChI=1S/C8H13N3OS/c1-5-10-7(13-11-5)6(9)12-8(2,3)4/h9H,1-4H3/b9-6-
InChIKeyYUUPGTMLPRWFNU-TWGQIWQCSA-N
XLogP1.99
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-Methoxypropan-2-yl)-1,2,4-thiadiazol-5-amine
CID 79202176
3-(2-Methoxypropan-2-yl)-5-propan-2-yl-1,2,4-thiadiazole
CID 90398010
3-(2-Methoxypropan-2-yl)-5-methyl-1,2,4-thiadiazole
CID 90400203
3-(2-Ethoxypropan-2-yl)-5-methyl-1,2,4-thiadiazole
CID 135170706
3-(Ethoxymethyl)-5-methyl-1,2,4-thiadiazole
CID 135170708
3-(Methoxymethyl)-5-methyl-1,2,4-thiadiazole
CID 142566137
5-(Methoxymethyl)-3-methyl-1,2,4-thiadiazole
CID 142566183
Ethyl 3-methyl-1,2,4-thiadiazole-5-carboximidate
CID 176669131
Tert-butyl 3-methyl-1,2,4-thiadiazole-5-carboxylate
CID 176669132
Methyl 3-methyl-1,2,4-thiadiazole-5-carboximidate
CID 176669133
3-(1-Ethoxypropyl)-5-methyl-1,2,4-thiadiazole
CID 177332478
3-(Propoxymethyl)-1,2,4-thiadiazol-5-amine
CID 61812818

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-1,2,4-thiadiazole-5-carboximidate?
The IUPAC name of tert-butyl 3-methyl-1,2,4-thiadiazole-5-carboximidate (CID 176669134) is tert-butyl 3-methyl-1,2,4-thiadiazole-5-carboximidate.
What is the SMILES notation for tert-butyl 3-methyl-1,2,4-thiadiazole-5-carboximidate?
The canonical SMILES for tert-butyl 3-methyl-1,2,4-thiadiazole-5-carboximidate is [H]/N=C(\OC(C)(C)C)c1nc(C)ns1.
What is the InChIKey of tert-butyl 3-methyl-1,2,4-thiadiazole-5-carboximidate?
The InChIKey is YUUPGTMLPRWFNU-TWGQIWQCSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-5-10-7(13-11-5)6(9)12-8(2,3)4/h9H,1-4H3/b9-6-.
What are the key properties of tert-butyl 3-methyl-1,2,4-thiadiazole-5-carboximidate?
tert-butyl 3-methyl-1,2,4-thiadiazole-5-carboximidate has a molecular weight of 199.28 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-1,2,4-thiadiazole-5-carboximidate is sourced from PubChem (CID 176669134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).