3-(4-methylphenyl)-1,2,4-thiadiazolidin-5-one

C9H10N2OS — CID 73187903

IUPAC3-(4-methylphenyl)-1,2,4-thiadiazolidin-5-one
SMILESCc1ccc(C2NSC(=O)N2)cc1
InChIInChI=1S/C9H10N2OS/c1-6-2-4-7(5-3-6)8-10-9(12)13-11-8/h2-5,8,11H,1H3,(H,10,12)
InChIKeyNGOHMJVVYSXVAS-UHFFFAOYSA-N
MW194.26 g/mol
LogP1.95
Rot. Bonds1

About 3-(4-methylphenyl)-1,2,4-thiadiazolidin-5-one

3-(4-methylphenyl)-1,2,4-thiadiazolidin-5-one (PubChem CID 73187903) has the molecular formula C9H10N2OS and a molecular weight of 194.26 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1,2,4-thiadiazolidin-5-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-1,2,4-thiadiazolidin-5-one
PubChem CID73187903
Molecular FormulaC9H10N2OS
Molecular Weight194.26 g/mol
Exact Mass194.05
IUPAC Name3-(4-methylphenyl)-1,2,4-thiadiazolidin-5-one
SMILESCc1ccc(C2NSC(=O)N2)cc1
InChIInChI=1S/C9H10N2OS/c1-6-2-4-7(5-3-6)8-10-9(12)13-11-8/h2-5,8,11H,1H3,(H,10,12)
InChIKeyNGOHMJVVYSXVAS-UHFFFAOYSA-N
XLogP1.95
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tdzd-8
CID 4124851
Benzylurea
CID 10853
1-Benzylimidazolidin-2-one
CID 231403
4-Benzyl-2-ethyl-1,2,4-thiadiazolidine-3,5-dione
CID 6539139
4-Benzyl-2-ethyl-3-sulfanylidene-1,2,4-thiadiazolidin-5-one
CID 6539151
N-benzylpyrrolidine-1-carboxamide
CID 6459037
1-(4-Methylbenzyl)imidazolidin-2-one
CID 4233133
4-Benzyl-2-(4-methyl-benzyl)-[1,2,4]thiadiazolidine-3,5-dione
CID 11536910
2-Butyl-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazolidine-3,5-dione
CID 25125799
2-Ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-thiadiazolidine-3,5-dione
CID 70696508
Biuret, 1-benzyl-
CID 48367
1-Benzyl-1-methylurea
CID 15676016

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1,2,4-thiadiazolidin-5-one?
The IUPAC name of 3-(4-methylphenyl)-1,2,4-thiadiazolidin-5-one (CID 73187903) is 3-(4-methylphenyl)-1,2,4-thiadiazolidin-5-one.
What is the SMILES notation for 3-(4-methylphenyl)-1,2,4-thiadiazolidin-5-one?
The canonical SMILES for 3-(4-methylphenyl)-1,2,4-thiadiazolidin-5-one is Cc1ccc(C2NSC(=O)N2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1,2,4-thiadiazolidin-5-one?
The InChIKey is NGOHMJVVYSXVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2OS/c1-6-2-4-7(5-3-6)8-10-9(12)13-11-8/h2-5,8,11H,1H3,(H,10,12).
What are the key properties of 3-(4-methylphenyl)-1,2,4-thiadiazolidin-5-one?
3-(4-methylphenyl)-1,2,4-thiadiazolidin-5-one has a molecular weight of 194.26 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1,2,4-thiadiazolidin-5-one is sourced from PubChem (CID 73187903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).