3-[(3-methylphenyl)methyl]-4H-1,2,4-thiadiazol-5-one

C10H10N2OS — CID 162669121

IUPAC3-[(3-methylphenyl)methyl]-4H-1,2,4-thiadiazol-5-one
SMILESCc1cccc(Cc2nsc(=O)[nH]2)c1
InChIInChI=1S/C10H10N2OS/c1-7-3-2-4-8(5-7)6-9-11-10(13)14-12-9/h2-5H,6H2,1H3,(H,11,12,13)
InChIKeySPASHSCKTJWTMD-UHFFFAOYSA-N
MW206.27 g/mol
LogP1.73
Rot. Bonds2

About 3-[(3-methylphenyl)methyl]-4H-1,2,4-thiadiazol-5-one

3-[(3-methylphenyl)methyl]-4H-1,2,4-thiadiazol-5-one (PubChem CID 162669121) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is 3-[(3-methylphenyl)methyl]-4H-1,2,4-thiadiazol-5-one.

Molecular Properties

Compound Name3-[(3-methylphenyl)methyl]-4H-1,2,4-thiadiazol-5-one
PubChem CID162669121
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC Name3-[(3-methylphenyl)methyl]-4H-1,2,4-thiadiazol-5-one
SMILESCc1cccc(Cc2nsc(=O)[nH]2)c1
InChIInChI=1S/C10H10N2OS/c1-7-3-2-4-8(5-7)6-9-11-10(13)14-12-9/h2-5H,6H2,1H3,(H,11,12,13)
InChIKeySPASHSCKTJWTMD-UHFFFAOYSA-N
XLogP1.73
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)methyl]-4H-1,2,4-thiadiazol-5-one?
The IUPAC name of 3-[(3-methylphenyl)methyl]-4H-1,2,4-thiadiazol-5-one (CID 162669121) is 3-[(3-methylphenyl)methyl]-4H-1,2,4-thiadiazol-5-one.
What is the SMILES notation for 3-[(3-methylphenyl)methyl]-4H-1,2,4-thiadiazol-5-one?
The canonical SMILES for 3-[(3-methylphenyl)methyl]-4H-1,2,4-thiadiazol-5-one is Cc1cccc(Cc2nsc(=O)[nH]2)c1.
What is the InChIKey of 3-[(3-methylphenyl)methyl]-4H-1,2,4-thiadiazol-5-one?
The InChIKey is SPASHSCKTJWTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c1-7-3-2-4-8(5-7)6-9-11-10(13)14-12-9/h2-5H,6H2,1H3,(H,11,12,13).
What are the key properties of 3-[(3-methylphenyl)methyl]-4H-1,2,4-thiadiazol-5-one?
3-[(3-methylphenyl)methyl]-4H-1,2,4-thiadiazol-5-one has a molecular weight of 206.27 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)methyl]-4H-1,2,4-thiadiazol-5-one is sourced from PubChem (CID 162669121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).