1-(4-methylthiadiazol-5-yl)prop-2-yn-1-one

C6H4N2OS — CID 105108161

IUPAC1-(4-methylthiadiazol-5-yl)prop-2-yn-1-one
SMILESC#CC(=O)c1snnc1C
InChIInChI=1S/C6H4N2OS/c1-3-5(9)6-4(2)7-8-10-6/h1H,2H3
InChIKeyDZRXFJHHLPYKRZ-UHFFFAOYSA-N
MW152.18 g/mol
LogP0.66
Rot. Bonds1

About 1-(4-methylthiadiazol-5-yl)prop-2-yn-1-one

1-(4-methylthiadiazol-5-yl)prop-2-yn-1-one (PubChem CID 105108161) has the molecular formula C6H4N2OS and a molecular weight of 152.18 g/mol. Its IUPAC name is 1-(4-methylthiadiazol-5-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(4-methylthiadiazol-5-yl)prop-2-yn-1-one
PubChem CID105108161
Molecular FormulaC6H4N2OS
Molecular Weight152.18 g/mol
Exact Mass152.00
IUPAC Name1-(4-methylthiadiazol-5-yl)prop-2-yn-1-one
SMILESC#CC(=O)c1snnc1C
InChIInChI=1S/C6H4N2OS/c1-3-5(9)6-4(2)7-8-10-6/h1H,2H3
InChIKeyDZRXFJHHLPYKRZ-UHFFFAOYSA-N
XLogP0.66
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.18
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-propan-2-ylthiadiazol-5-yl)prop-2-yn-1-one
CID 105108280
N-cyano-4-methylthiadiazole-5-carboxamide
CID 79195320
4-methylthiadiazole-5-carboxylic acid;1-(4-methylthiadiazol-5-yl)ethanone
CID 91578919
1-(4-methyl-1,3-thiazol-5-yl)prop-2-yn-1-one
CID 105108266
2-bromo-1-(4-methylthiadiazol-5-yl)ethanone;hydrobromide
CID 23003557
4-methylthiadiazole-5-carbonitrile;4-methylthiadiazole-5-carboxamide
CID 90690649
N-ethyl-4-methylthiadiazole-5-carboxamide
CID 60660728
4-methylthiadiazole-5-carbonyl chloride;4-(4-methylthiadiazole-5-carbonyl)oxybut-2-ynyl 4-methylthiadiazole-5-carboxylate
CID 157407185
N-[(1R)-1-cyanoethyl]-4-methylthiadiazole-5-carboxamide
CID 130667963
(E)-N-methoxy-1-(4-methylthiadiazol-5-yl)ethanimine;1-(4-methylthiadiazol-5-yl)ethanone
CID 172952600
(3-aminoazetidin-1-yl)-(4-methylthiadiazol-5-yl)methanone
CID 65244992
4-methyl-N-(1,2,4-triazol-4-yl)thiadiazole-5-carboxamide
CID 21008276

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylthiadiazol-5-yl)prop-2-yn-1-one?
The IUPAC name of 1-(4-methylthiadiazol-5-yl)prop-2-yn-1-one (CID 105108161) is 1-(4-methylthiadiazol-5-yl)prop-2-yn-1-one.
What is the SMILES notation for 1-(4-methylthiadiazol-5-yl)prop-2-yn-1-one?
The canonical SMILES for 1-(4-methylthiadiazol-5-yl)prop-2-yn-1-one is C#CC(=O)c1snnc1C.
What is the InChIKey of 1-(4-methylthiadiazol-5-yl)prop-2-yn-1-one?
The InChIKey is DZRXFJHHLPYKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2OS/c1-3-5(9)6-4(2)7-8-10-6/h1H,2H3.
What are the key properties of 1-(4-methylthiadiazol-5-yl)prop-2-yn-1-one?
1-(4-methylthiadiazol-5-yl)prop-2-yn-1-one has a molecular weight of 152.18 g/mol, XLogP of 0.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylthiadiazol-5-yl)prop-2-yn-1-one is sourced from PubChem (CID 105108161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).