4-methyl-3-phenyl-1,2,4-thiadiazol-5-one

C9H8N2OS — CID 12856415

IUPAC4-methyl-3-phenyl-1,2,4-thiadiazol-5-one
SMILESCn1c(-c2ccccc2)nsc1=O
InChIInChI=1S/C9H8N2OS/c1-11-8(10-13-9(11)12)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyCCCVRJWCKZZJPT-UHFFFAOYSA-N
MW192.24 g/mol
LogP1.51
Rot. Bonds1

About 4-methyl-3-phenyl-1,2,4-thiadiazol-5-one

4-methyl-3-phenyl-1,2,4-thiadiazol-5-one (PubChem CID 12856415) has the molecular formula C9H8N2OS and a molecular weight of 192.24 g/mol. Its IUPAC name is 4-methyl-3-phenyl-1,2,4-thiadiazol-5-one.

Molecular Properties

Compound Name4-methyl-3-phenyl-1,2,4-thiadiazol-5-one
PubChem CID12856415
Molecular FormulaC9H8N2OS
Molecular Weight192.24 g/mol
Exact Mass192.04
IUPAC Name4-methyl-3-phenyl-1,2,4-thiadiazol-5-one
SMILESCn1c(-c2ccccc2)nsc1=O
InChIInChI=1S/C9H8N2OS/c1-11-8(10-13-9(11)12)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyCCCVRJWCKZZJPT-UHFFFAOYSA-N
XLogP1.51
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-phenyl-1,2,4-thiadiazol-5-one?
The IUPAC name of 4-methyl-3-phenyl-1,2,4-thiadiazol-5-one (CID 12856415) is 4-methyl-3-phenyl-1,2,4-thiadiazol-5-one.
What is the SMILES notation for 4-methyl-3-phenyl-1,2,4-thiadiazol-5-one?
The canonical SMILES for 4-methyl-3-phenyl-1,2,4-thiadiazol-5-one is Cn1c(-c2ccccc2)nsc1=O.
What is the InChIKey of 4-methyl-3-phenyl-1,2,4-thiadiazol-5-one?
The InChIKey is CCCVRJWCKZZJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS/c1-11-8(10-13-9(11)12)7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of 4-methyl-3-phenyl-1,2,4-thiadiazol-5-one?
4-methyl-3-phenyl-1,2,4-thiadiazol-5-one has a molecular weight of 192.24 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-phenyl-1,2,4-thiadiazol-5-one is sourced from PubChem (CID 12856415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).