2-methyl-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propan-1-one

C9H14N2OS — CID 58407974

IUPAC2-methyl-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propan-1-one
SMILESCC(C)C(=O)c1nc(C(C)C)ns1
InChIInChI=1S/C9H14N2OS/c1-5(2)7(12)9-10-8(6(3)4)11-13-9/h5-6H,1-4H3
InChIKeyUSWPZYKOBDCANG-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.50
Rot. Bonds3

About 2-methyl-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propan-1-one

2-methyl-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propan-1-one (PubChem CID 58407974) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 2-methyl-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propan-1-one
PubChem CID58407974
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name2-methyl-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propan-1-one
SMILESCC(C)C(=O)c1nc(C(C)C)ns1
InChIInChI=1S/C9H14N2OS/c1-5(2)7(12)9-10-8(6(3)4)11-13-9/h5-6H,1-4H3
InChIKeyUSWPZYKOBDCANG-UHFFFAOYSA-N
XLogP2.50
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-Ethyl-1,2,4-thiadiazol-5-yl)propan-2-one
CID 20130490
3-Methyl-1-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]butan-1-one
CID 57252762
1-(3-Methyl-1,2,4-thiadiazol-5-yl)butan-2-one
CID 65273589
1-(3-Methyl-1,2,4-thiadiazol-5-yl)ethanone
CID 82417976
1-(3-Propan-2-yl-1,2,4-thiadiazol-5-yl)ethanone
CID 89595810
1-(3-Propan-2-yl-1,2,4-thiadiazol-5-yl)pentan-1-one
CID 130328604
3-Methyl-1-methylimino-1-(5-methyl-1,2,4-thiadiazol-3-yl)butan-2-one
CID 132092353
3-Propan-2-yl-1,2,4-thiadiazole-5-carbaldehyde
CID 134272204
1-(5-Tert-butyl-1,2,4-thiadiazol-3-yl)propan-1-one
CID 139497485
1-(3-Tert-butyl-1,2,4-thiadiazol-5-yl)ethanone
CID 139570291
1-(5-Amino-1,2,4-thiadiazol-3-yl)-2,2-dimethylpropan-1-one
CID 142024937
1-(5-Methyl-1,2,4-thiadiazol-3-yl)propan-1-one
CID 142391640

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propan-1-one?
The IUPAC name of 2-methyl-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propan-1-one (CID 58407974) is 2-methyl-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propan-1-one is CC(C)C(=O)c1nc(C(C)C)ns1.
What is the InChIKey of 2-methyl-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propan-1-one?
The InChIKey is USWPZYKOBDCANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-5(2)7(12)9-10-8(6(3)4)11-13-9/h5-6H,1-4H3.
What are the key properties of 2-methyl-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propan-1-one?
2-methyl-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propan-1-one has a molecular weight of 198.29 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propan-1-one is sourced from PubChem (CID 58407974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).