2,4-dibenzyl-5-benzylimino-1,2,4-thiadiazolidin-3-one

C23H21N3OS — CID 12896086

IUPAC2,4-dibenzyl-5-benzylimino-1,2,4-thiadiazolidin-3-one
SMILESO=c1n(Cc2ccccc2)s/c(=N\Cc2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C23H21N3OS/c27-23-25(17-20-12-6-2-7-13-20)22(24-16-19-10-4-1-5-11-19)28-26(23)18-21-14-8-3-9-15-21/h1-15H,16-18H2/b24-22-
InChIKeyPWWPNJSZPKLMIC-GYHWCHFESA-N
MW387.51 g/mol
LogP3.91
Rot. Bonds6

About 2,4-dibenzyl-5-benzylimino-1,2,4-thiadiazolidin-3-one

2,4-dibenzyl-5-benzylimino-1,2,4-thiadiazolidin-3-one (PubChem CID 12896086) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is 2,4-dibenzyl-5-benzylimino-1,2,4-thiadiazolidin-3-one.

Molecular Properties

Compound Name2,4-dibenzyl-5-benzylimino-1,2,4-thiadiazolidin-3-one
PubChem CID12896086
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC Name2,4-dibenzyl-5-benzylimino-1,2,4-thiadiazolidin-3-one
SMILESO=c1n(Cc2ccccc2)s/c(=N\Cc2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C23H21N3OS/c27-23-25(17-20-12-6-2-7-13-20)22(24-16-19-10-4-1-5-11-19)28-26(23)18-21-14-8-3-9-15-21/h1-15H,16-18H2/b24-22-
InChIKeyPWWPNJSZPKLMIC-GYHWCHFESA-N
XLogP3.91
TPSA39.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_5A(3)', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-2-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazolidine-3,5-dione;methane
CID 159183792
(3Z)-1-benzyl-3-(2-benzyl-4-methyl-3-oxo-1,2,4-thiadiazolidin-5-ylidene)urea
CID 15733523
4-benzyl-2-(2-phenylethyl)-1,2,4-thiadiazolidine-3,5-dione;methane
CID 157242048
4-benzyl-2-prop-2-enyl-1,2,4-thiadiazolidine-3,5-dione
CID 56673933
5-benzylimino-4-methyl-1,2,4-dithiazolidin-3-one
CID 170541648
2,6-dibenzylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 633879
1-benzyl-3,5-bis(hydroxymethyl)-1,3,5-triazinane-2,4,6-trione
CID 15495786
2,4-bis[(4-methylphenyl)methyl]-1,2,4-thiadiazolidine-3,5-dione
CID 70926295
N,10-dibenzylacridin-9-imine
CID 71402054
(E)-4-(4-benzyl-3,5-dioxo-1,2,4-thiadiazolidin-2-yl)but-2-enoic acid
CID 129085024
[5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methyl 2-amino-3-phenylpropanoate
CID 167496650
1,3-dibenzylphenanthro[9,10-d]imidazol-2-one
CID 11509882

Frequently Asked Questions

What is the IUPAC name of 2,4-dibenzyl-5-benzylimino-1,2,4-thiadiazolidin-3-one?
The IUPAC name of 2,4-dibenzyl-5-benzylimino-1,2,4-thiadiazolidin-3-one (CID 12896086) is 2,4-dibenzyl-5-benzylimino-1,2,4-thiadiazolidin-3-one.
What is the SMILES notation for 2,4-dibenzyl-5-benzylimino-1,2,4-thiadiazolidin-3-one?
The canonical SMILES for 2,4-dibenzyl-5-benzylimino-1,2,4-thiadiazolidin-3-one is O=c1n(Cc2ccccc2)s/c(=N\Cc2ccccc2)n1Cc1ccccc1.
What is the InChIKey of 2,4-dibenzyl-5-benzylimino-1,2,4-thiadiazolidin-3-one?
The InChIKey is PWWPNJSZPKLMIC-GYHWCHFESA-N. The full InChI is InChI=1S/C23H21N3OS/c27-23-25(17-20-12-6-2-7-13-20)22(24-16-19-10-4-1-5-11-19)28-26(23)18-21-14-8-3-9-15-21/h1-15H,16-18H2/b24-22-.
What are the key properties of 2,4-dibenzyl-5-benzylimino-1,2,4-thiadiazolidin-3-one?
2,4-dibenzyl-5-benzylimino-1,2,4-thiadiazolidin-3-one has a molecular weight of 387.51 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibenzyl-5-benzylimino-1,2,4-thiadiazolidin-3-one is sourced from PubChem (CID 12896086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).