2-benzyl-4-methyl-4-propyl-1,2,5-thiadiazolidin-3-one

C13H18N2OS — CID 56984937

IUPAC2-benzyl-4-methyl-4-propyl-1,2,5-thiadiazolidin-3-one
SMILESCCCC1(C)NSN(Cc2ccccc2)C1=O
InChIInChI=1S/C13H18N2OS/c1-3-9-13(2)12(16)15(17-14-13)10-11-7-5-4-6-8-11/h4-8,14H,3,9-10H2,1-2H3
InChIKeyNSQGUNLXHWPMIL-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.74
Rot. Bonds4

About 2-benzyl-4-methyl-4-propyl-1,2,5-thiadiazolidin-3-one

2-benzyl-4-methyl-4-propyl-1,2,5-thiadiazolidin-3-one (PubChem CID 56984937) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-benzyl-4-methyl-4-propyl-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name2-benzyl-4-methyl-4-propyl-1,2,5-thiadiazolidin-3-one
PubChem CID56984937
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name2-benzyl-4-methyl-4-propyl-1,2,5-thiadiazolidin-3-one
SMILESCCCC1(C)NSN(Cc2ccccc2)C1=O
InChIInChI=1S/C13H18N2OS/c1-3-9-13(2)12(16)15(17-14-13)10-11-7-5-4-6-8-11/h4-8,14H,3,9-10H2,1-2H3
InChIKeyNSQGUNLXHWPMIL-UHFFFAOYSA-N
XLogP2.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.74
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

3-benzyl-2,2-dipropylimidazolidin-4-one
CID 122605923
1-benzyl-4-imino-5-methyl-5-propylimidazolidin-2-one
CID 138390340
2-benzyl-4-propan-2-yl-1,2,5-thiadiazolidin-3-one
CID 19424410
(5R)-3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-5-propylimidazolidine-2,4-dione
CID 94870336
(5R)-3-benzyl-5-methyl-5-(3-methylbutyl)imidazolidine-2,4-dione
CID 7180689
3-benzyl-5,5-diethylimidazolidine-2,4-dione
CID 7181081
1-benzyl-3,6-diethyl-3-methylpiperazine-2,5-dione
CID 64887381
(4R)-1-benzyl-4-hydroxy-3,3-dimethylpyrrolidine-2,5-dione
CID 100953267
3-benzyl-2,5,5-trimethylimidazolidin-4-one
CID 83706003
(5S)-3-[(4-fluorophenyl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 7170894
1-benzyl-6-ethyl-3,3-dimethylpiperazine-2,5-dione
CID 64873816
1-benzyl-5-hydroxy-5-propylpyrrolidin-2-one
CID 135039839

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-methyl-4-propyl-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 2-benzyl-4-methyl-4-propyl-1,2,5-thiadiazolidin-3-one (CID 56984937) is 2-benzyl-4-methyl-4-propyl-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 2-benzyl-4-methyl-4-propyl-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 2-benzyl-4-methyl-4-propyl-1,2,5-thiadiazolidin-3-one is CCCC1(C)NSN(Cc2ccccc2)C1=O.
What is the InChIKey of 2-benzyl-4-methyl-4-propyl-1,2,5-thiadiazolidin-3-one?
The InChIKey is NSQGUNLXHWPMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-3-9-13(2)12(16)15(17-14-13)10-11-7-5-4-6-8-11/h4-8,14H,3,9-10H2,1-2H3.
What are the key properties of 2-benzyl-4-methyl-4-propyl-1,2,5-thiadiazolidin-3-one?
2-benzyl-4-methyl-4-propyl-1,2,5-thiadiazolidin-3-one has a molecular weight of 250.37 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-methyl-4-propyl-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 56984937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).