2-benzyl-4-propan-2-yl-1,2,5-thiadiazolidin-3-one

C12H16N2OS — CID 19424410

IUPAC2-benzyl-4-propan-2-yl-1,2,5-thiadiazolidin-3-one
SMILESCC(C)C1NSN(Cc2ccccc2)C1=O
InChIInChI=1S/C12H16N2OS/c1-9(2)11-12(15)14(16-13-11)8-10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3
InChIKeyNVBYIDDQXIIMCX-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.21
Rot. Bonds3

About 2-benzyl-4-propan-2-yl-1,2,5-thiadiazolidin-3-one

2-benzyl-4-propan-2-yl-1,2,5-thiadiazolidin-3-one (PubChem CID 19424410) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-benzyl-4-propan-2-yl-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name2-benzyl-4-propan-2-yl-1,2,5-thiadiazolidin-3-one
PubChem CID19424410
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name2-benzyl-4-propan-2-yl-1,2,5-thiadiazolidin-3-one
SMILESCC(C)C1NSN(Cc2ccccc2)C1=O
InChIInChI=1S/C12H16N2OS/c1-9(2)11-12(15)14(16-13-11)8-10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3
InChIKeyNVBYIDDQXIIMCX-UHFFFAOYSA-N
XLogP2.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-6,6-dimethyl-3-propan-2-ylpiperazine-2,5-dione
CID 64873607
(3S,6S)-6-benzyl-1-methyl-3-propan-2-yl-1,4-diazepane-2,5,7-trione
CID 139584922
3-benzyl-5-(1-hydroxyethyl)-2-sulfanylideneimidazolidin-4-one
CID 3619280
(5S)-3-benzyl-5-propan-2-yl-1,3-thiazolidin-2-one
CID 131860745
3-benzyl-2-oxo-5-propan-2-ylimidazolidine-4-carboxylic acid
CID 66523901
(5R)-1-benzyl-5-propan-2-ylpyrazolidin-3-one
CID 102075289
(3R,6S,9S,12S,15R)-12-benzyl-1-methyl-6,9,15-tris(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 102076216
(3aR,4R,6aS)-5-benzyl-2-methyl-4-propan-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 129499498
1-(1-phenylpropan-2-yl)-3-propan-2-ylpiperazine-2,5-dione
CID 64970610
6-methyl-1-(1-phenylpropan-2-yl)-3-propan-2-ylpiperazine-2,5-dione
CID 64970537
(3R,6R,9R,12R,15R)-12-benzyl-1-methyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 11353895
(3S,6S,9S,12S,15S)-12-benzyl-1-methyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 11444787

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-propan-2-yl-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 2-benzyl-4-propan-2-yl-1,2,5-thiadiazolidin-3-one (CID 19424410) is 2-benzyl-4-propan-2-yl-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 2-benzyl-4-propan-2-yl-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 2-benzyl-4-propan-2-yl-1,2,5-thiadiazolidin-3-one is CC(C)C1NSN(Cc2ccccc2)C1=O.
What is the InChIKey of 2-benzyl-4-propan-2-yl-1,2,5-thiadiazolidin-3-one?
The InChIKey is NVBYIDDQXIIMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-9(2)11-12(15)14(16-13-11)8-10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3.
What are the key properties of 2-benzyl-4-propan-2-yl-1,2,5-thiadiazolidin-3-one?
2-benzyl-4-propan-2-yl-1,2,5-thiadiazolidin-3-one has a molecular weight of 236.34 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-propan-2-yl-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 19424410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).