1-(4-tert-butylthiadiazol-5-yl)-2-ethylbutan-1-one

C12H20N2OS — CID 105117394

IUPAC1-(4-tert-butylthiadiazol-5-yl)-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)c1snnc1C(C)(C)C
InChIInChI=1S/C12H20N2OS/c1-6-8(7-2)9(15)10-11(12(3,4)5)13-14-16-10/h8H,6-7H2,1-5H3
InChIKeyBNBYVIDOAKSGIF-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.45
Rot. Bonds4

About 1-(4-tert-butylthiadiazol-5-yl)-2-ethylbutan-1-one

1-(4-tert-butylthiadiazol-5-yl)-2-ethylbutan-1-one (PubChem CID 105117394) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 1-(4-tert-butylthiadiazol-5-yl)-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-(4-tert-butylthiadiazol-5-yl)-2-ethylbutan-1-one
PubChem CID105117394
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name1-(4-tert-butylthiadiazol-5-yl)-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)c1snnc1C(C)(C)C
InChIInChI=1S/C12H20N2OS/c1-6-8(7-2)9(15)10-11(12(3,4)5)13-14-16-10/h8H,6-7H2,1-5H3
InChIKeyBNBYVIDOAKSGIF-UHFFFAOYSA-N
XLogP3.45
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N,N-diethylthiadiazole-5-carboxamide
CID 65210557
N-(2-amino-2-methylpropyl)-4-tert-butylthiadiazole-5-carboxamide
CID 115303345
1-(4-tert-butylthiadiazol-5-yl)-4-methylpentan-1-one
CID 105087003
1-(4-tert-butylthiadiazol-5-yl)nonan-1-one
CID 105087241
N-(1-aminohexan-2-yl)-4-tert-butylthiadiazole-5-carboxamide
CID 80698104
tert-butyl 4-tert-butylthiadiazole-5-carboxylate
CID 65210308
N-(2-aminoethyl)-4-tert-butyl-N-methylthiadiazole-5-carboxamide
CID 65210536
4-tert-butyl-N-[(2S)-2-hydroxypropyl]thiadiazole-5-carboxamide
CID 83057848
1-(4-tert-butylthiadiazol-5-yl)-5-methylhexan-1-one
CID 105125605
4-tert-butyl-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]thiadiazole-5-carboxamide
CID 107866649
N-(3-amino-4-methylpentyl)-4-tert-butyl-N-methylthiadiazole-5-carboxamide
CID 115317522
N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-4-tert-butylthiadiazole-5-carboxamide
CID 77059738

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylthiadiazol-5-yl)-2-ethylbutan-1-one?
The IUPAC name of 1-(4-tert-butylthiadiazol-5-yl)-2-ethylbutan-1-one (CID 105117394) is 1-(4-tert-butylthiadiazol-5-yl)-2-ethylbutan-1-one.
What is the SMILES notation for 1-(4-tert-butylthiadiazol-5-yl)-2-ethylbutan-1-one?
The canonical SMILES for 1-(4-tert-butylthiadiazol-5-yl)-2-ethylbutan-1-one is CCC(CC)C(=O)c1snnc1C(C)(C)C.
What is the InChIKey of 1-(4-tert-butylthiadiazol-5-yl)-2-ethylbutan-1-one?
The InChIKey is BNBYVIDOAKSGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-6-8(7-2)9(15)10-11(12(3,4)5)13-14-16-10/h8H,6-7H2,1-5H3.
What are the key properties of 1-(4-tert-butylthiadiazol-5-yl)-2-ethylbutan-1-one?
1-(4-tert-butylthiadiazol-5-yl)-2-ethylbutan-1-one has a molecular weight of 240.37 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylthiadiazol-5-yl)-2-ethylbutan-1-one is sourced from PubChem (CID 105117394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).