5-[[but-3-yn-2-yl(methyl)amino]methyl]-3H-1,3,4-thiadiazol-2-one

C8H11N3OS — CID 130639109

IUPAC5-[[but-3-yn-2-yl(methyl)amino]methyl]-3H-1,3,4-thiadiazol-2-one
SMILESC#CC(C)N(C)Cc1n[nH]c(=O)s1
InChIInChI=1S/C8H11N3OS/c1-4-6(2)11(3)5-7-9-10-8(12)13-7/h1,6H,5H2,2-3H3,(H,10,12)
InChIKeyCLFXBVXZXJVCNH-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.28
Rot. Bonds3

About 5-[[but-3-yn-2-yl(methyl)amino]methyl]-3H-1,3,4-thiadiazol-2-one

5-[[but-3-yn-2-yl(methyl)amino]methyl]-3H-1,3,4-thiadiazol-2-one (PubChem CID 130639109) has the molecular formula C8H11N3OS and a molecular weight of 197.26 g/mol. Its IUPAC name is 5-[[but-3-yn-2-yl(methyl)amino]methyl]-3H-1,3,4-thiadiazol-2-one.

Molecular Properties

Compound Name5-[[but-3-yn-2-yl(methyl)amino]methyl]-3H-1,3,4-thiadiazol-2-one
PubChem CID130639109
Molecular FormulaC8H11N3OS
Molecular Weight197.26 g/mol
Exact Mass197.06
IUPAC Name5-[[but-3-yn-2-yl(methyl)amino]methyl]-3H-1,3,4-thiadiazol-2-one
SMILESC#CC(C)N(C)Cc1n[nH]c(=O)s1
InChIInChI=1S/C8H11N3OS/c1-4-6(2)11(3)5-7-9-10-8(12)13-7/h1,6H,5H2,2-3H3,(H,10,12)
InChIKeyCLFXBVXZXJVCNH-UHFFFAOYSA-N
XLogP0.28
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[but-3-yn-2-yl(methyl)amino]methyl]-3H-1,3,4-thiadiazol-2-one?
The IUPAC name of 5-[[but-3-yn-2-yl(methyl)amino]methyl]-3H-1,3,4-thiadiazol-2-one (CID 130639109) is 5-[[but-3-yn-2-yl(methyl)amino]methyl]-3H-1,3,4-thiadiazol-2-one.
What is the SMILES notation for 5-[[but-3-yn-2-yl(methyl)amino]methyl]-3H-1,3,4-thiadiazol-2-one?
The canonical SMILES for 5-[[but-3-yn-2-yl(methyl)amino]methyl]-3H-1,3,4-thiadiazol-2-one is C#CC(C)N(C)Cc1n[nH]c(=O)s1.
What is the InChIKey of 5-[[but-3-yn-2-yl(methyl)amino]methyl]-3H-1,3,4-thiadiazol-2-one?
The InChIKey is CLFXBVXZXJVCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3OS/c1-4-6(2)11(3)5-7-9-10-8(12)13-7/h1,6H,5H2,2-3H3,(H,10,12).
What are the key properties of 5-[[but-3-yn-2-yl(methyl)amino]methyl]-3H-1,3,4-thiadiazol-2-one?
5-[[but-3-yn-2-yl(methyl)amino]methyl]-3H-1,3,4-thiadiazol-2-one has a molecular weight of 197.26 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[but-3-yn-2-yl(methyl)amino]methyl]-3H-1,3,4-thiadiazol-2-one is sourced from PubChem (CID 130639109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).