2-propan-2-yl-2H-1,3,4-thiadiazol-5-one

C5H8N2OS — CID 170922796

IUPAC2-propan-2-yl-2H-1,3,4-thiadiazol-5-one
SMILESCC(C)C1N=NC(=O)S1
InChIInChI=1S/C5H8N2OS/c1-3(2)4-6-7-5(8)9-4/h3-4H,1-2H3
InChIKeyWBRJDLZRFLAMKQ-UHFFFAOYSA-N
MW144.20 g/mol
LogP2.29
Rot. Bonds1

About 2-propan-2-yl-2H-1,3,4-thiadiazol-5-one

2-propan-2-yl-2H-1,3,4-thiadiazol-5-one (PubChem CID 170922796) has the molecular formula C5H8N2OS and a molecular weight of 144.20 g/mol. Its IUPAC name is 2-propan-2-yl-2H-1,3,4-thiadiazol-5-one.

Molecular Properties

Compound Name2-propan-2-yl-2H-1,3,4-thiadiazol-5-one
PubChem CID170922796
Molecular FormulaC5H8N2OS
Molecular Weight144.20 g/mol
Exact Mass144.04
IUPAC Name2-propan-2-yl-2H-1,3,4-thiadiazol-5-one
SMILESCC(C)C1N=NC(=O)S1
InChIInChI=1S/C5H8N2OS/c1-3(2)4-6-7-5(8)9-4/h3-4H,1-2H3
InChIKeyWBRJDLZRFLAMKQ-UHFFFAOYSA-N
XLogP2.29
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.20
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-2H-1,3,4-thiadiazol-5-one?
The IUPAC name of 2-propan-2-yl-2H-1,3,4-thiadiazol-5-one (CID 170922796) is 2-propan-2-yl-2H-1,3,4-thiadiazol-5-one.
What is the SMILES notation for 2-propan-2-yl-2H-1,3,4-thiadiazol-5-one?
The canonical SMILES for 2-propan-2-yl-2H-1,3,4-thiadiazol-5-one is CC(C)C1N=NC(=O)S1.
What is the InChIKey of 2-propan-2-yl-2H-1,3,4-thiadiazol-5-one?
The InChIKey is WBRJDLZRFLAMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2OS/c1-3(2)4-6-7-5(8)9-4/h3-4H,1-2H3.
What are the key properties of 2-propan-2-yl-2H-1,3,4-thiadiazol-5-one?
2-propan-2-yl-2H-1,3,4-thiadiazol-5-one has a molecular weight of 144.20 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-2H-1,3,4-thiadiazol-5-one is sourced from PubChem (CID 170922796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).